4-(phenylformamido)butanoic acid

• ChemBase ID: 57912
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(c1ccccc1)NCCCC(=O)O
• Canonical SMILES: O=C(c1ccccc1)NCCCC(=O)O
• InChI: InChI=1S/C11H13NO3/c13-10(14)7-4-8-12-11(15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,15)(H,13,14)
• InChIKey: BOZHPKGNNJPZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00459545
• PubChem SID: 162062675
• PubChem CID: 37118

CALCULATED PROPERTIES

• Acid pKa: 4.152546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3124862
• LogD (pH = 7.4): -2.0139642
• Log P: 1.0512195
• Molar Refractivity: 55.5721 cm^3
• Polarizability: 21.065557 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.078

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%