disodium 3-(phenylcarbamoyl)naphthalen-2-yl phosphate

• ChemBase ID: 130842
• Molecular Formular: C17H12NNa2O5P
• Molecular Mass: 387.234181
• Monoisotopic Mass: 387.02484768
• SMILES: c1ccc(cc1)NC(=O)c1cc2ccccc2cc1OP(=O)([O-])[O-].[Na+].[Na+]
• Canonical SMILES: O=C(c1cc2ccccc2cc1OP(=O)([O-])[O-])Nc1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C17H14NO5P.2Na/c19-17(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-16(15)23-24(20,21)22;;/h1-11H,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2
• InChIKey: APGJTCWWLWOMQM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-(phenylcarbamoyl)naphthalen-2-yl phosphate
• IUPAC Traditional name: disodium 3-(phenylcarbamoyl)naphthalen-2-yl phosphate
• Synonyms: Naphthol AS phosphate disodium salt

Database IDs

• CAS Number: 69815-54-9
• MDL Number: MFCD00069551
• PubChem SID: 162225120; 24897894
• PubChem CID: 112299

CALCULATED PROPERTIES

• Acid pKa: 1.7435992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7127389
• LogD (pH = 7.4): -0.038433865
• Log P: 3.097177
• Molar Refractivity: 88.6521 cm^3
• Polarizability: 35.05847 Å^3
• Polar Surface Area: 101.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - N9252

Substrates
Histochemical substrate for acid and alkaline phosphatase.