naphthalen-2-yl 2-[(4-chloro-2-methylphenyl)carbamoyl]acetate

• ChemBase ID: 102631
• Molecular Formular: C20H16ClNO3
• Molecular Mass: 353.79894
• Monoisotopic Mass: 353.08187106
• SMILES: Cc1cc(Cl)ccc1NC(=O)CC(=O)Oc1ccc2ccccc2c1
• Canonical SMILES: O=C(Nc1ccc(cc1C)Cl)CC(=O)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H16ClNO3/c1-13-10-16(21)7-9-18(13)22-19(23)12-20(24)25-17-8-6-14-4-2-3-5-15(14)11-17/h2-11H,12H2,1H3,(H,22,23)
• InChIKey: TZPYWQADVYIOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl 2-[(4-chloro-2-methylphenyl)carbamoyl]acetate
• IUPAC Traditional name: naphthalen-2-yl 2-[(4-chloro-2-methylphenyl)carbamoyl]acetate
• Synonyms: 3-Acetoxy-2'-methyl-4'-chloro-2-naphthanilide; NAPHTHOL AS-TR ACETATE

Database IDs

• CAS Number: 84100-16-3
• PubChem SID: 162088764
• PubChem CID: 3019668

CALCULATED PROPERTIES

• Acid pKa: 12.992962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.179316
• LogD (pH = 7.4): 4.090552
• Log P: 5.01398
• Molar Refractivity: 98.108 cm^3
• Polarizability: 38.511097 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02102403

Histochemical substrate