(2S)-2-amino-3-(6-chloropyridin-3-yl)propanoic acid

• ChemBase ID: 274799
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: C(=O)([C@H](Cc1cnc(Cl)cc1)N)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(nc1)Cl)N
• InChI: InChI=1S/C8H9ClN2O2/c9-7-2-1-5(4-11-7)3-6(10)8(12)13/h1-2,4,6H,3,10H2,(H,12,13)/t6-/m0/s1
• InChIKey: UKRRFOGHAISFEZ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(6-chloropyridin-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(6-chloropyridin-3-yl)propanoic acid
• Synonyms: (2S)-2-amino-3-(6-chloropyridin-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD18665409
• PubChem SID: 164330709
• PubChem CID: 54358328

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.5784328
• LogD (pH = 7.4): -1.5827225
• Log P: -1.578451
• Molar Refractivity: 48.8255 cm^3
• Polarizability: 18.990902 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.3548046
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.256

Product Information

• Purity: 95%