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

• ChemBase ID: 102633
• Molecular Formular: C20H16ClNO3
• Molecular Mass: 353.79894
• Monoisotopic Mass: 353.08187106
• SMILES: CC(=O)Oc1c(cc2ccccc2c1)C(=O)Nc1cc(Cl)ccc1C
• Canonical SMILES: CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C20H16ClNO3/c1-12-7-8-16(21)11-18(12)22-20(24)17-9-14-5-3-4-6-15(14)10-19(17)25-13(2)23/h3-11H,1-2H3,(H,22,24)
• InChIKey: HIOOYSFBXBRPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-chloro-2-methylphenyl)carbamoyl]naphthalen-2-yl acetate
• IUPAC Traditional name: 3-[(5-chloro-2-methylphenyl)carbamoyl]naphthalen-2-yl acetate
• Synonyms: 3-Acetoxy-2'-methyl-5'-chloro-2-naphthanilide; NAPHTHOL AS-KB ACETATE

Database IDs

• PubChem SID: 162105809
• PubChem CID: 44134839

CALCULATED PROPERTIES

• Acid pKa: 10.795956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.779332
• LogD (pH = 7.4): 4.7791686
• Log P: 4.7793345
• Molar Refractivity: 99.0201 cm^3
• Polarizability: 38.491413 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102408

Histochemical substrate