calcium hydrate bis(naphthalen-2-yl hydrogen phosphate)

• ChemBase ID: 144878
• Molecular Formular: C20H18CaO9P2
• Molecular Mass: 504.377042
• Monoisotopic Mass: 504.0051964
• SMILES: c1ccc2cc(ccc2c1)OP(=O)(O)[O-].c1ccc2cc(ccc2c1)OP(=O)(O)[O-].O.[Ca+2]
• Canonical SMILES: [O-]P(=O)(Oc1ccc2c(c1)cccc2)O.[O-]P(=O)(Oc1ccc2c(c1)cccc2)O.O.[Ca+2]
• InChI: InChI=1S/2C10H9O4P.Ca.H2O/c2*11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10;;/h2*1-7H,(H2,11,12,13);;1H2/q;;+2;/p-2
• InChIKey: QGKCAHUPARGGEP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium hydrate bis(naphthalen-2-yl hydrogen phosphate)
• IUPAC Traditional name: calcium hydrate bis(naphthalen-2-yl hydrogen phosphate)
• Synonyms: 2-Naphthyl phosphate calcium salt hydrate; 2-萘基磷酸酯 钙盐 水合物

Database IDs

• CAS Number: 305808-24-6
• MDL Number: MFCD00149269
• PubChem SID: 24855825; 162239090
• PubChem CID: 71311130

CALCULATED PROPERTIES

• Acid pKa: 1.7865009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3756417
• LogD (pH = 7.4): -1.1054822
• Log P: 2.0052922
• Molar Refractivity: 54.2403 cm^3
• Polarizability: 22.555466 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 254-257 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: [C10H7OP(O)(OH)O]2Ca · xH2O

DETAILS

Sigma Aldrich - 261629

Packaging
5 g in glass bottle