4-carbamoyl-3-(4-chlorophenyl)butanoic acid

• ChemBase ID: 288276
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: NC(=O)CC(CC(=O)O)c1ccc(Cl)cc1
• Canonical SMILES: NC(=O)CC(c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C11H12ClNO3/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H2,13,14)(H,15,16)
• InChIKey: NLCJVRPOYTZTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-3-(4-chlorophenyl)butanoic acid
• IUPAC Traditional name: 4-carbamoyl-3-(4-chlorophenyl)butanoic acid
• Synonyms: 5-Amino-3-(4-chlorophenyl)-5-oxopentanoic acid; 3-(4-Chlorophenyl)glutaramic acid; 3-(4-氯苯基)戊二酰胺酸

Database IDs

• CAS Number: 1141-23-7
• EC Number: 000-000-0
• MDL Number: MFCD00190251
• Beilstein Number: 2460842
• PubChem SID: 180673807
• PubChem CID: 4685477

CALCULATED PROPERTIES

• Acid pKa: 4.099467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15024158
• LogD (pH = 7.4): -1.8352638
• Log P: 1.2640108
• Molar Refractivity: 59.4086 cm^3
• Polarizability: 23.19376 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%