4-(phenylamino)butanoic acid

• ChemBase ID: 804391
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(CCCNc1ccccc1)O
• Canonical SMILES: OC(=O)CCCNc1ccccc1
• InChI: InChI=1S/C10H13NO2/c12-10(13)7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2,(H,12,13)
• InChIKey: WHXFWSFZCBNZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylamino)butanoic acid
• IUPAC Traditional name: 4-(phenylamino)butanoic acid
• Synonyms: 4-(PHENYLAMINO)BUTANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.688759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63736403
• LogD (pH = 7.4): -1.0183358
• Log P: 0.8003666
• Molar Refractivity: 51.7908 cm^3
• Polarizability: 19.346378 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%