(2S)-2-amino-2-(4-chlorophenyl)acetic acid

• ChemBase ID: 800801
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: [C@@H](C(=O)O)(c1ccc(cc1)Cl)N
• Canonical SMILES: N[C@@H](c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1
• InChIKey: QGJGBYXRJVIYGA-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(4-chlorophenyl)acetic acid
• IUPAC Traditional name: (S)-amino(4-chlorophenyl)acetic acid
• Synonyms: (S)-Amino-(4-chloro-phenyl)-acetic acid

Database IDs

• CAS Number: 67336-19-0

CALCULATED PROPERTIES

• Acid pKa: 1.564387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8693775
• LogD (pH = 7.4): -0.88538873
• Log P: -0.86932504
• Molar Refractivity: 45.1661 cm^3
• Polarizability: 17.948448 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%