4-(benzylcarbamoyl)butanoic acid

• ChemBase ID: 248217
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(NCc1ccccc1)CCCC(=O)O
• Canonical SMILES: O=C(NCc1ccccc1)CCCC(=O)O
• InChI: InChI=1S/C12H15NO3/c14-11(7-4-8-12(15)16)13-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)
• InChIKey: QJKFETKWAWVFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylcarbamoyl)butanoic acid
• IUPAC Traditional name: 4-(benzylcarbamoyl)butanoic acid
• Synonyms: 4-(benzylcarbamoyl)butanoic acid

Database IDs

• MDL Number: MFCD00029858
• PubChem SID: 164304127
• PubChem CID: 3605536

CALCULATED PROPERTIES

• Acid pKa: 4.348176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.007696606
• LogD (pH = 7.4): -1.7401105
• Log P: 1.1872922
• Molar Refractivity: 59.4695 cm^3
• Polarizability: 23.108276 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%