({3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid

• ChemBase ID: 5865
• Molecular Formular: C17H13ClNO5P
• Molecular Mass: 377.715581
• Monoisotopic Mass: 377.02198683
• SMILES: c1ccc2cc(C(=O)Nc3ccc(cc3)Cl)c(cc2c1)OP(=O)(O)O
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O
• InChI: InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)
• InChIKey: RQAQWBFHPMSXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid
• IUPAC Traditional name: {3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl}oxyphosphonic acid
• Synonyms: NAPHTHOL AS-E PHOSPHATE; N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE

Database IDs

• CAS Number: 18228-17-6
• EC Number: 242-106-1
• PubChem SID: 160969292; 99444711
• PubChem CID: 87517

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7435992
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.316783
• LogD (pH = 7.4): 0.5655678
• Log P: 3.7012217
• Molar Refractivity: 95.7003 cm^3
• Polarizability: 37.17395 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.63
• LOG S: -5.27
• Solubility (Water): 2.04e-03 g/l

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102410

Naphthol Free
Substrate

DrugBank - DB08240

Drug information: experimental