disodium 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl phosphate

• ChemBase ID: 106195
• Molecular Formular: C18H13BrNNa2O6P
• Molecular Mass: 496.156221
• Monoisotopic Mass: 494.94592433
• SMILES: [Na+].[Na+].COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OP(=O)([O-])[O-]
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H15BrNO6P.2Na/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24;;/h2-10H,1H3,(H,20,21)(H2,22,23,24);;/q;2*+1/p-2
• InChIKey: HESHHBAVKCAKQF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl phosphate
• IUPAC Traditional name: disodium 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl phosphate; dipotassium 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl phosphate
• Synonyms: 7-Bromo-N-(2-methoxyphenyl)-3-(phosphonooxy)-2-naphthalenecarboxamide Disodium Salt; 7-Bromo-3-hydroxy-2-naphth-o-anisidide Phosphate Disodium Salt; Naphthol AS-BI Phosphate Disodium Salt; NAPHTHOL AS-BI PHOSPHATE

Database IDs

• CAS Number: 530-79-0
• PubChem SID: 162105918
• PubChem CID: 216275

CALCULATED PROPERTIES

• Acid pKa: 1.7435911
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3238173
• LogD (pH = 7.4): 0.57248515
• Log P: 3.7082582
• Molar Refractivity: 102.7381 cm^3
• Polarizability: 40.43724 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N367975

Naphthol AS-BI Phosphate is a substrate for the histochemical demonstration of acid and alkaline phosphatase.

REFERENCES

• Kirkeby, S., et al.: Histochemical J., 23, 345 (1991)