3-amino-3-(3,5-dichlorophenyl)propanoic acid

• ChemBase ID: 248995
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: C(C(=O)O)C(c1cc(cc(c1)Cl)Cl)N
• Canonical SMILES: NC(c1cc(Cl)cc(c1)Cl)CC(=O)O
• InChI: InChI=1S/C9H9Cl2NO2/c10-6-1-5(2-7(11)3-6)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
• InChIKey: MQEZPQHIAIRXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3,5-dichlorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3,5-dichlorophenyl)propanoic acid
• Synonyms: 3-amino-3-(3,5-dichlorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD03002416
• PubChem SID: 164304905
• PubChem CID: 10998916

CALCULATED PROPERTIES

• Acid pKa: 3.033286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18193552
• LogD (pH = 7.4): -0.18315637
• Log P: -0.18116312
• Molar Refractivity: 54.5952 cm^3
• Polarizability: 21.714418 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): -0.229

Product Information

• Purity: 95%