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

• ChemBase ID: 812793
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(C[C@@H](c1c(cccc1)Cl)N)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccccc1Cl)N
• InChI: InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: NXXFYRJVRISCCP-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(2-chlorophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(2-chlorophenyl)propanoic acid
• Synonyms: (S)-3-AMINO-3-(2-CHLORO-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 763922-37-8

CALCULATED PROPERTIES

• Acid pKa: 3.4232302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78768903
• LogD (pH = 7.4): -0.7874173
• Log P: -0.78571045
• Molar Refractivity: 49.7904 cm^3
• Polarizability: 19.784504 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%