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

• ChemBase ID: 812789
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: C(=O)(C[C@@H](c1c(c(ccc1)Cl)Cl)N)O
• Canonical SMILES: N[C@H](c1cccc(c1Cl)Cl)CC(=O)O
• InChI: InChI=1S/C9H9Cl2NO2/c10-6-3-1-2-5(9(6)11)7(12)4-8(13)14/h1-3,7H,4,12H2,(H,13,14)/t7-/m0/s1
• InChIKey: GQKLESLYMHWBOP-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 748128-13-4

CALCULATED PROPERTIES

• Acid pKa: 3.0290236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18191981
• LogD (pH = 7.4): -0.18407191
• Log P: -0.18118112
• Molar Refractivity: 54.5952 cm^3
• Polarizability: 21.744967 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%