(2S)-2-amino-3-(3-methylpyridin-2-yl)propanoic acid

• ChemBase ID: 274790
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(c1ncccc1C)[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](Cc1ncccc1C)N
• InChI: InChI=1S/C9H12N2O2/c1-6-3-2-4-11-8(6)5-7(10)9(12)13/h2-4,7H,5,10H2,1H3,(H,12,13)/t7-/m0/s1
• InChIKey: OHRRKEYAYSAHJG-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18665249
• PubChem SID: 164330700
• PubChem CID: 54593367

CALCULATED PROPERTIES

• Acid pKa: 1.9526163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8652745
• LogD (pH = 7.4): -1.8643601
• Log P: -1.8612064
• Molar Refractivity: 47.4228 cm^3
• Polarizability: 18.766865 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.604

Product Information

• Purity: 95%