({3-[(5-chloro-2-methoxyphenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid

• ChemBase ID: 102635
• Molecular Formular: C18H15ClNO6P
• Molecular Mass: 407.741561
• Monoisotopic Mass: 407.03255152
• SMILES: COc1ccc(Cl)cc1NC(=O)c1cc2c(cccc2)cc1OP(=O)(O)O
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cc2ccccc2cc1OP(=O)(O)O)Cl
• InChI: InChI=1S/C18H15ClNO6P/c1-25-16-7-6-13(19)10-15(16)20-18(21)14-8-11-4-2-3-5-12(11)9-17(14)26-27(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)
• InChIKey: AXMIMEOLDUCZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(5-chloro-2-methoxyphenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid
• IUPAC Traditional name: {3-[(5-chloro-2-methoxyphenyl)carbamoyl]naphthalen-2-yl}oxyphosphonic acid
• Synonyms: NAPHTHOL AS-CL PHOSPHATE

Database IDs

• CAS Number: 18228-16-5
• EC Number: 242-105-6
• PubChem SID: 162088493
• PubChem CID: 87516

CALCULATED PROPERTIES

• Acid pKa: 1.7435931
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1590946
• LogD (pH = 7.4): 0.4067807
• Log P: 3.5435503
• Molar Refractivity: 102.1635 cm^3
• Polarizability: 39.718067 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102411

Naphthol-Free
Substrate for histochemical location of acid and alkaline phosphatases.