3-[(5-chloro-2-methoxyphenyl)carbamoyl]naphthalen-2-yl acetate

• ChemBase ID: 102632
• Molecular Formular: C20H16ClNO4
• Molecular Mass: 369.79834
• Monoisotopic Mass: 369.07678568
• SMILES: COc1ccc(Cl)cc1NC(=O)c1c(OC(=O)C)cc2ccccc2c1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cc2ccccc2cc1OC(=O)C)Cl
• InChI: InChI=1S/C20H16ClNO4/c1-12(23)26-19-10-14-6-4-3-5-13(14)9-16(19)20(24)22-17-11-15(21)7-8-18(17)25-2/h3-11H,1-2H3,(H,22,24)
• InChIKey: LAOALTKJPDQNKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-chloro-2-methoxyphenyl)carbamoyl]naphthalen-2-yl acetate
• IUPAC Traditional name: 3-[(5-chloro-2-methoxyphenyl)carbamoyl]naphthalen-2-yl acetate
• Synonyms: NAPHTHOL AS-CL ACETATE

Database IDs

• CAS Number: 7121-10-0
• EC Number: 230-424-3
• PubChem SID: 162089961
• PubChem CID: 44134838

CALCULATED PROPERTIES

• Acid pKa: 9.81756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.108222
• LogD (pH = 7.4): 4.106667
• Log P: 4.1082416
• Molar Refractivity: 100.4421 cm^3
• Polarizability: 39.24322 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102404

Naphthol Free
Histochemical substrate