3-amino-3-(3,4-dichlorophenyl)propanoic acid

• ChemBase ID: 42151
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: C(C(=O)O)C(c1cc(c(cc1)Cl)Cl)N
• Canonical SMILES: OC(=O)CC(c1ccc(c(c1)Cl)Cl)N
• InChI: InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
• InChIKey: ACJWNKAQMZQVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3,4-dichlorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3,4-dichlorophenyl)propanoic acid
• Synonyms: 3-Amino-3-(3,4-dichlorophenyl)propanoic acid; 3-Amino-3-(3,4-dichloro-phenyl)-propionic acid

Database IDs

• CAS Number: 117391-57-8
• MDL Number: MFCD00462884
• PubChem SID: 162046914
• PubChem CID: 600036

CALCULATED PROPERTIES

• Acid pKa: 3.029259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18192638
• LogD (pH = 7.4): -0.18276133
• Log P: -0.1811507
• Molar Refractivity: 54.5952 cm^3
• Polarizability: 21.740755 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226 °C; 224-226°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%