3-amino-2-[(3,4-dichlorophenyl)methyl]propanoic acid

• ChemBase ID: 813231
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: C(=O)(C(Cc1cc(c(cc1)Cl)Cl)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H11Cl2NO2/c11-8-2-1-6(4-9(8)12)3-7(5-13)10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)
• InChIKey: OWUCQTYNFQLYOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(3,4-dichlorophenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[(3,4-dichlorophenyl)methyl]propanoic acid
• Synonyms: 2-AMINOMETHYL-3-(3,4-DICHLORO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1632745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15475188
• LogD (pH = 7.4): 0.15567674
• Log P: 0.15607817
• Molar Refractivity: 59.5829 cm^3
• Polarizability: 23.567331 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%