4-(phenylcarbamoyl)butanoic acid

• ChemBase ID: 302122
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1ccc(cc1)NC(=O)CCCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)CCCC(=O)O
• InChI: InChI=1S/C11H13NO3/c13-10(7-4-8-11(14)15)12-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)(H,14,15)
• InChIKey: NUDGFGBJFZEEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylcarbamoyl)butanoic acid
• IUPAC Traditional name: 4-(phenylcarbamoyl)butanoic acid
• Synonyms: Pentanedioic acid mono(N-phenyl)amide; Glutaranilic acid; 戊二酸单苯酰胺

Database IDs

• CAS Number: 5414-99-3
• MDL Number: MFCD00021788
• Beilstein Number: 2807261

CALCULATED PROPERTIES

• Acid pKa: 4.2862988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24300931
• LogD (pH = 7.4): -1.4925387
• Log P: 1.4803876
• Molar Refractivity: 56.4153 cm^3
• Polarizability: 21.265144 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°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%