(3S)-3-amino-3-(2,4-dichlorophenyl)propanoic acid

• ChemBase ID: 812791
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: C(=O)(C[C@@H](c1c(cc(cc1)Cl)Cl)N)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1Cl)Cl)N
• InChI: InChI=1S/C9H9Cl2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
• InChIKey: QGHQDRDWQIHGKZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(2,4-dichlorophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(2,4-dichlorophenyl)propanoic acid
• Synonyms: (S)-3-AMINO-3-(2,4-DICHLORO-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 757937-66-9

CALCULATED PROPERTIES

• Acid pKa: 3.0330281
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18193188
• LogD (pH = 7.4): -0.1837831
• Log P: -0.18117745
• Molar Refractivity: 54.5952 cm^3
• Polarizability: 21.717878 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%