(2R)-3-amino-2-[(4-chlorophenyl)methyl]propanoic acid

• ChemBase ID: 809845
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)([C@H](Cc1ccc(cc1)Cl)CN)O
• Canonical SMILES: NC[C@H](C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1
• InChIKey: DHPVJZGGWAJJBV-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-[(4-chlorophenyl)methyl]propanoic acid
• IUPAC Traditional name: (2R)-3-amino-2-[(4-chlorophenyl)methyl]propanoic acid
• Synonyms: (R)-2-AMINOMETHYL-3-(4-CHLORO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5423808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45156366
• LogD (pH = 7.4): -0.4483738
• Log P: -0.44801638
• Molar Refractivity: 54.7781 cm^3
• Polarizability: 21.614523 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%