<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-10-03 18:36:11 UTC</creation_date>
  <update_date>2020-04-22 15:49:40 UTC</update_date>
  <accession>BMDB0012322</accession>
  <secondary_accessions>
    <accession>BMDB12322</accession>
  </secondary_accessions>
  <name>2-naphthol</name>
  <description/>
  <synonyms>
    <synonym>2-Hydroxynaphthalene</synonym>
    <synonym>2-Naftol</synonym>
    <synonym>2-Naftolo</synonym>
    <synonym>2-Naphthalenol</synonym>
    <synonym>2-Naphtol</synonym>
    <synonym>Antioxygene BN</synonym>
    <synonym>Azogen developer a</synonym>
    <synonym>beta-Hydroxynaphthalene</synonym>
    <synonym>beta-Naftol</synonym>
    <synonym>beta-Naftolo</synonym>
    <synonym>beta-Naphthol</synonym>
    <synonym>beta-Naphthyl alcohol</synonym>
    <synonym>beta-Naphthyl hydroxide</synonym>
    <synonym>beta-Naphtol</synonym>
    <synonym>C.I. azoic coupling component 1</synonym>
    <synonym>C.I. developer 5</synonym>
    <synonym>Developer a</synonym>
    <synonym>Developer ams</synonym>
    <synonym>Developer BN</synonym>
    <synonym>Isonaphthol</synonym>
    <synonym>b-Hydroxynaphthalene</synonym>
    <synonym>Β-hydroxynaphthalene</synonym>
    <synonym>b-Naftol</synonym>
    <synonym>Β-naftol</synonym>
    <synonym>b-Naftolo</synonym>
    <synonym>Β-naftolo</synonym>
    <synonym>b-Naphthol</synonym>
    <synonym>Β-naphthol</synonym>
    <synonym>b-Naphthyl alcohol</synonym>
    <synonym>Β-naphthyl alcohol</synonym>
    <synonym>b-Naphthyl hydroxide</synonym>
    <synonym>Β-naphthyl hydroxide</synonym>
    <synonym>b-Naphtol</synonym>
    <synonym>Β-naphtol</synonym>
    <synonym>beta-Monoxynaphthalene</synonym>
    <synonym>beta-Napthol</synonym>
    <synonym>Beta.-hydroxynaphthalene</synonym>
    <synonym>Betanaphthol</synonym>
    <synonym>Hydronaphthol</synonym>
    <synonym>Naphthol b</synonym>
    <synonym>Trimetin</synonym>
    <synonym>2-Naphthol, 8-(14)C-labeled</synonym>
    <synonym>2-Naphthol, magnesium salt</synonym>
    <synonym>2-Naphthol, potassium salt</synonym>
    <synonym>2-Naphthol, titanium(4+) salt</synonym>
    <synonym>2-Naphthol, 7-(14)C-labeled</synonym>
    <synonym>2-Naphthol, (1+)</synonym>
    <synonym>2-Naphthol, 1,4,5,8-(14)C4-labeled</synonym>
    <synonym>2-Naphthol, sodium salt</synonym>
    <synonym>2-Naphthol, bismuth salt</synonym>
  </synonyms>
  <chemical_formula>C10H8O</chemical_formula>
  <average_molecular_weight>144.1699</average_molecular_weight>
  <monisotopic_moleculate_weight>144.057514878</monisotopic_moleculate_weight>
  <iupac_name>naphthalen-2-ol</iupac_name>
  <traditional_iupac>β naphthol</traditional_iupac>
  <cas_registry_number>135-19-3</cas_registry_number>
  <smiles>OC1=CC2=CC=CC=C2C=C1</smiles>
  <inchi>InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H</inchi>
  <inchikey>JWAZRIHNYRIHIV-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.</description>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Naphthalenes</class>
    <sub_class>Naphthols and derivatives</sub_class>
    <direct_parent>Naphthols and derivatives</direct_parent>
    <alternative_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>2-naphthol</substituent>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic homopolycyclic compounds</molecular_framework>
    <external_descriptors>
      <external_descriptor>a small molecule</external_descriptor>
      <external_descriptor>naphthol</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
    <property>
      <kind>melting_point</kind>
      <value>123 °C</value>
      <source/>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.7</value>
      <source>HANSCH,C ET AL. (1995)</source>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.93</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.30</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.66</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>9.78</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-5.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>naphthalen-2-ol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>144.1699</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>144.057514878</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OC1=CC2=CC=CC=C2C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H8O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>JWAZRIHNYRIHIV-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>20.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>44.49</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.56</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>number_of_rings</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>bioavailability</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rule_of_five</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>ghose_filter</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>veber_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mddr_like_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>2230</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>2924</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2765</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2766</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2767</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>495</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>78408</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>78409</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>78410</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>138750</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>138751</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>138752</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1476057</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1476058</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1476059</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1476060</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1476061</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1476062</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1476063</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1476064</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1476065</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1476066</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1476067</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1476068</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2231695</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2232478</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2242791</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2243066</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2244883</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2245251</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2247287</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>15283</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29671</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>39913</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>100018</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>135427</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>143161</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <chemspider_id>8341</chemspider_id>
  <pubchem_compound_id>8663</pubchem_compound_id>
  <chebi_id>10432</chebi_id>
  <foodb_id>FDB000877</foodb_id>
  <kegg_id>C11713</kegg_id>
  <knapsack_id>C00052877</knapsack_id>
  <pdbe_id>03V</pdbe_id>
  <meta_cyc_id>CPD-8131</meta_cyc_id>
  <drugbank_id/>
  <phenol_explorer_compound_id/>
  <bigg_id/>
  <wikipedia_id>2-Naphthol</wikipedia_id>
  <metlin_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
