2-(phenylamino)butanoic acid

• ChemBase ID: 267863
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(C(Nc1ccccc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C10H13NO2/c1-2-9(10(12)13)11-8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3,(H,12,13)
• InChIKey: LZHXNUAOYPZQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)butanoic acid
• IUPAC Traditional name: 2-(phenylamino)butanoic acid
• Synonyms: 2-(phenylamino)butanoic acid; 2-anilinobutanoic acid

Database IDs

• CAS Number: 67832-70-6
• MDL Number: MFCD08691697
• PubChem SID: 164323773
• PubChem CID: 266764

CALCULATED PROPERTIES

• Acid pKa: 2.8645248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.818934
• LogD (pH = 7.4): -0.71157473
• Log P: 1.1360744
• Molar Refractivity: 51.3543 cm^3
• Polarizability: 19.34581 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%