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

• ChemBase ID: 133355
• Molecular Formular: C18H15BrNNa2O7P
• Molecular Mass: 514.171501
• Monoisotopic Mass: 512.95648902
• SMILES: COc1ccccc1NC(=O)c1cc2cc(ccc2cc1OP(=O)([O-])[O-])Br.O.[Na+].[Na+]
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OP(=O)([O-])[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C18H15BrNO6P.2Na.H2O/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);;;1H2/q;2*+1;/p-2
• InChIKey: WNPKMQCBZKBNOS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl phosphate
• IUPAC Traditional name: disodium hydrate 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl phosphate
• Synonyms: 2-Naphthalenecarboxamide, 7-bromo-N-(2-methoxyphenyl)-3-(phosphonooxy)-, disodium salt hydrate; Naphthol AS-BI phosphate disodium salt hydrate

Database IDs

• CAS Number: 207569-04-8
• PubChem SID: 24897558; 162227632
• PubChem CID: 25150812

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: false

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

Product Information

• Purity: ≥99.0% (HPLC)

DETAILS

Sigma Aldrich - N2250

Substrates
Substrate for the histochemical demonstration of acid and alkaline phosphatase.