(2S)-2-amino-3-(pyridin-3-yl)propanoic acid hydrochloride

• ChemBase ID: 813298
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: Cl.N[C@@H](Cc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1cccnc1)N.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c9-7(8(11)12)4-6-2-1-3-10-5-6;/h1-3,5,7H,4,9H2,(H,11,12);1H/t7-;/m0./s1
• InChIKey: IQBSJGFLBITOPT-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(pyridin-3-yl)propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-(pyridin-3-yl)propanoic acid hydrochloride
• Synonyms: 3-(3-PYRIDYL)-L-ALANINE HCL

Database IDs

• CAS Number: 343626-03-9

CALCULATED PROPERTIES

• Acid pKa: 1.7772903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4048216
• LogD (pH = 7.4): -2.4068496
• Log P: -2.4033532
• Molar Refractivity: 42.9594 cm^3
• Polarizability: 17.006207 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%