3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl 2-chloroacetate

• ChemBase ID: 102643
• Molecular Formular: C21H18ClNO3
• Molecular Mass: 367.82552
• Monoisotopic Mass: 367.09752112
• SMILES: Cc1ccc(NC(=O)c2c(OC(=O)CCl)cc3ccccc3c2)c(C)c1
• Canonical SMILES: ClCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C21H18ClNO3/c1-13-7-8-18(14(2)9-13)23-21(25)17-10-15-5-3-4-6-16(15)11-19(17)26-20(24)12-22/h3-11H,12H2,1-2H3,(H,23,25)
• InChIKey: JEGXYUVTJJUVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl 2-chloroacetate
• IUPAC Traditional name: 3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl 2-chloroacetate
• Synonyms: NAPHTHOL AS-MX CHLOROACETATE

Database IDs

• PubChem SID: 162105683
• PubChem CID: 44134840

CALCULATED PROPERTIES

• Acid pKa: 11.748207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2260547
• LogD (pH = 7.4): 5.2260365
• Log P: 5.226055
• Molar Refractivity: 104.0097 cm^3
• Polarizability: 40.21409 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102425

Naphthol Free
Substrate