3-amino-2-[(3-chlorophenyl)methyl]propanoic acid

• ChemBase ID: 809836
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)(C(Cc1cc(ccc1)Cl)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C10H12ClNO2/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-3,5,8H,4,6,12H2,(H,13,14)
• InChIKey: QRHHAFBBXIODHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(3-chlorophenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[(3-chlorophenyl)methyl]propanoic acid
• Synonyms: 2-AMINOMETHYL-3-(3-CHLORO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5423734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4515636
• LogD (pH = 7.4): -0.4483738
• Log P: -0.44801638
• Molar Refractivity: 54.7781 cm^3
• Polarizability: 21.614922 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%