3-[(4-chlorophenyl)amino]propanoic acid

• ChemBase ID: 816218
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(CCNc1ccc(cc1)Cl)O
• Canonical SMILES: OC(=O)CCNc1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
• InChIKey: YQOYIDOVKCGQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(4-chlorophenyl)amino]propanoic acid
• Synonyms: 3-(4-CHLOROPHENYLAMINO)PROPANOIC ACID

Database IDs

• CAS Number: 21617-19-6

CALCULATED PROPERTIES

• Acid pKa: 3.7797666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38075125
• LogD (pH = 7.4): -1.2772428
• Log P: 0.93972695
• Molar Refractivity: 51.8406 cm^3
• Polarizability: 19.404217 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%