4-[(2-cyanophenyl)carbamoyl]butanoic acid

• ChemBase ID: 240887
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N#Cc1c(NC(=O)CCCC(=O)O)cccc1
• Canonical SMILES: N#Cc1ccccc1NC(=O)CCCC(=O)O
• InChI: InChI=1S/C12H12N2O3/c13-8-9-4-1-2-5-10(9)14-11(15)6-3-7-12(16)17/h1-2,4-5H,3,6-7H2,(H,14,15)(H,16,17)
• InChIKey: LOZXDWGSQRJCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-cyanophenyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(2-cyanophenyl)carbamoyl]butanoic acid
• Synonyms: 4-[(2-cyanophenyl)carbamoyl]butanoic acid

Database IDs

• MDL Number: MFCD00090653
• PubChem SID: 164296797
• PubChem CID: 2813849

CALCULATED PROPERTIES

• Acid pKa: 3.5012245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6540136
• LogD (pH = 7.4): -2.0385382
• Log P: 1.3364838
• Molar Refractivity: 62.1369 cm^3
• Polarizability: 23.117645 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.649

Product Information

• Purity: 95%