2-(4-aminophenyl)propanoic acid

• ChemBase ID: 42435
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(C(c1ccc(N)cc1)C)O
• Canonical SMILES: CC(c1ccc(cc1)N)C(=O)O
• InChI: InChI=1S/C9H11NO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,10H2,1H3,(H,11,12)
• InChIKey: WOMVICAMAQURRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)propanoic acid
• IUPAC Traditional name: 2-(4-aminophenyl)propanoic acid
• Synonyms: 2-(4-Aminophenyl)propanoic acid

Database IDs

• CAS Number: 59430-62-5
• MDL Number: MFCD00800233
• PubChem SID: 162047198
• PubChem CID: 43026

CALCULATED PROPERTIES

• Acid pKa: 3.498526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27041823
• LogD (pH = 7.4): -1.301145
• Log P: 0.47394663
• Molar Refractivity: 46.6405 cm^3
• Polarizability: 17.504381 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%