4-[(4-aminophenyl)amino]butanoic acid

• ChemBase ID: 277111
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(O)CCCNc1ccc(N)cc1
• Canonical SMILES: OC(=O)CCCNc1ccc(cc1)N
• InChI: InChI=1S/C10H14N2O2/c11-8-3-5-9(6-4-8)12-7-1-2-10(13)14/h3-6,12H,1-2,7,11H2,(H,13,14)
• InChIKey: JUMJUXBRZSLRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminophenyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(4-aminophenyl)amino]butanoic acid
• Synonyms: 4-[(4-aminophenyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD19686327
• PubChem SID: 164333021
• PubChem CID: 23104669

CALCULATED PROPERTIES

• Acid pKa: 4.801415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0438493
• LogD (pH = 7.4): -1.6146224
• Log P: -1.0368778
• Molar Refractivity: 56.4912 cm^3
• Polarizability: 20.494335 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.475

Product Information

• Purity: 95%