<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:40 UTC</creation_date>
  <update_date>2025-11-18 23:44:03 UTC</update_date>
  <accession>FDB013373</accession>
  <name>Calcium hydroxide phosphate</name>
  <description>Table salt additive to ensure free-running qualities

Hydroxylapatite, also called hydroxyapatite (HA), is a naturally occurring mineral form of calcium apatite. Hydroxylapatite can be found in teeth and bones within the human body. Up to fifty percent of bone is made up of a modified form of the inorganic mineral hydroxylapatite (known as bone mineral). </description>
  <synonyms>
    <synonym>Apatite, hydroxy</synonym>
    <synonym>Calcium hydroxide phosphate</synonym>
    <synonym>Calcium hydroxyapatite</synonym>
    <synonym>Calcium hydroxylapatite</synonym>
    <synonym>Calcium phosphate hydroxide</synonym>
    <synonym>Calcium tribasic phosphate</synonym>
    <synonym>Durapatite</synonym>
    <synonym>Hydroxyapatite</synonym>
    <synonym>Hydroxylapatite</synonym>
    <synonym>Pentacalcium hydroxide triphosphate</synonym>
    <synonym>Pentacalcium monohydroxyorthophosphate</synonym>
  </synonyms>
  <chemical_formula>Ca5HO13P3</chemical_formula>
  <average_molecular_weight>502.311</average_molecular_weight>
  <monisotopic_moleculate_weight>501.675955429</monisotopic_moleculate_weight>
  <iupac_name>pentacalcium hydroxide triphosphate</iupac_name>
  <traditional_iupac>pentacalcium hydroxide triphosphate</traditional_iupac>
  <cas_registry_number>12167-74-7</cas_registry_number>
  <smiles>[OH-].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O</smiles>
  <inchi>InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10</inchi>
  <inchikey>XYJRXVWERLGGKC-UHFFFAOYSA-D</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as alkaline earth metal phosphates. These are inorganic compounds in which the largest oxoanion is phosphate, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.</description>
    <direct_parent>Alkaline earth metal phosphates</direct_parent>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Mixed metal/non-metal compounds</super_class>
    <class>Alkaline earth metal oxoanionic compounds</class>
    <sub_class>Alkaline earth metal phosphates</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Inorganic calcium salts</alternative_parent>
      <alternative_parent>Inorganic hydrides</alternative_parent>
      <alternative_parent>Inorganic oxides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alkaline earth metal phosphate</substituent>
      <substituent>Inorganic calcium salt</substituent>
      <substituent>Inorganic hydride</substituent>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic salt</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>1.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>pentacalcium hydroxide triphosphate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>502.311</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>501.675955429</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[OH-].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>Ca5HO13P3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>XYJRXVWERLGGKC-UHFFFAOYSA-D</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>86.25</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>11.29</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>4.93</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
