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

• ChemBase ID: 809329
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: C(=O)([C@H](Cc1c(c(ccc1)Cl)Cl)N)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H9Cl2NO2/c10-6-3-1-2-5(8(6)11)4-7(12)9(13)14/h1-3,7H,4,12H2,(H,13,14)/t7-/m0/s1
• InChIKey: NVDAAIHKUHFKOL-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(2,3-dichlorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(2,3-dichlorophenyl)propanoic acid
• Synonyms: (2S)-2-AMINO-3-(2,3-DICHLOROPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 873429-57-3

CALCULATED PROPERTIES

• Acid pKa: 1.4553051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.023122834
• LogD (pH = 7.4): 0.018684756
• Log P: 0.02309169
• Molar Refractivity: 54.7259 cm^3
• Polarizability: 21.745262 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%