4-(2-carbamoylethyl)benzoic acid

• ChemBase ID: 51153
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1ccc(cc1)CCC(=O)N)O
• Canonical SMILES: NC(=O)CCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H11NO3/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H2,11,12)(H,13,14)
• InChIKey: HOJJHPIMYDUOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-carbamoylethyl)benzoic acid
• IUPAC Traditional name: 4-(2-carbamoylethyl)benzoic acid
• Synonyms: 4-(2-Carbamoylethyl)benzoic acid

Database IDs

• MDL Number: MFCD09836499
• PubChem SID: 162055916
• PubChem CID: 16640898

CALCULATED PROPERTIES

• Acid pKa: 4.0679593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.538154
• LogD (pH = 7.4): -2.2126017
• Log P: 0.9062031
• Molar Refractivity: 51.045 cm^3
• Polarizability: 19.413692 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 0.726

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%