[(6-benzoylnaphthalen-2-yl)oxy]phosphonic acid sodium

• ChemBase ID: 102266
• Molecular Formular: C17H13NaO5P
• Molecular Mass: 351.245651
• Monoisotopic Mass: 351.03982943
• SMILES: [Na].OP(=O)(O)Oc1cc2ccc(cc2cc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccc(c2)OP(=O)(O)O)c1ccccc1.[Na]
• InChI: InChI=1S/C17H13O5P.Na/c18-17(12-4-2-1-3-5-12)15-7-6-14-11-16(22-23(19,20)21)9-8-13(14)10-15;/h1-11H,(H2,19,20,21)
• InChIKey: XXCDSTRKMTZZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-benzoylnaphthalen-2-yl)oxy]phosphonic acid sodium
• IUPAC Traditional name: (6-benzoylnaphthalen-2-yl)oxyphosphonic acid potassium
• Synonyms: 6-BENZOYL-2-NAPHTHYL PHOSPHATE DISODIUM SALT

Database IDs

• CAS Number: 74144-43-7
• PubChem SID: 162089585
• PubChem CID: 44134568

CALCULATED PROPERTIES

• Acid pKa: 1.7864943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0837108
• LogD (pH = 7.4): 0.3538678
• Log P: 3.4646451
• Molar Refractivity: 85.9375 cm^3
• Polarizability: 34.301323 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100893

Disodium Salt
Crystalline