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

• ChemBase ID: 102641
• Molecular Formular: C18H15ClNO5P
• Molecular Mass: 391.742161
• Monoisotopic Mass: 391.0376369
• SMILES: Cc1ccc(Cl)cc1NC(=O)c1c(OP(=O)(O)O)cc2ccccc2c1
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O)C
• InChI: InChI=1S/C18H15ClNO5P/c1-11-6-7-14(19)10-16(11)20-18(21)15-8-12-4-2-3-5-13(12)9-17(15)25-26(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)
• InChIKey: XTAVDWRYYMINNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105682
• PubChem CID: 14979050

CALCULATED PROPERTIES

• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.7435988
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8302034
• LogD (pH = 7.4): 1.0789336
• Log P: 4.214643
• Molar Refractivity: 100.7415 cm^3
• Polarizability: 38.93352 Å^3

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102422

Histochemical substrate