3-(phenylamino)propanoic acid

• ChemBase ID: 231257
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(CCNc1ccccc1)O
• Canonical SMILES: OC(=O)CCNc1ccccc1
• InChI: InChI=1S/C9H11NO2/c11-9(12)6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
• InChIKey: AQKKRXMVSOXABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)propanoic acid
• IUPAC Traditional name: 3-(phenylamino)propanoic acid
• Synonyms: 3-Phenylamino-propionic acid

Database IDs

• CAS Number: 5652-38-0
• MDL Number: MFCD00089905
• PubChem SID: 164287167
• PubChem CID: 244082

CALCULATED PROPERTIES

• Acid pKa: 3.6262434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0045531276
• LogD (pH = 7.4): -1.3295763
• Log P: 0.077809826
• Molar Refractivity: 47.0358 cm^3
• Polarizability: 17.508022 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.299

Product Information

• Purity: 95%