(2R)-3-amino-2-(3-chlorophenyl)propanoic acid

• ChemBase ID: 288405
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: NC[C@@H](c1cccc(Cl)c1)C(=O)O
• Canonical SMILES: NC[C@@H](c1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)8(5-11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: VXNQOXWAVVSLBR-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-(3-chlorophenyl)propanoic acid
• IUPAC Traditional name: (2R)-3-amino-2-(3-chlorophenyl)propanoic acid
• Synonyms: (R)-3-(3-Chlorophenyl)-beta-alanine

Database IDs

• CAS Number: 262429-49-2
• PubChem SID: 180673936
• PubChem CID: 57345833

CALCULATED PROPERTIES

• Acid pKa: 3.3106906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8945064
• LogD (pH = 7.4): -0.8936051
• Log P: -0.8928011
• Molar Refractivity: 50.1771 cm^3
• Polarizability: 19.780794 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%