(2R)-3-amino-2-[(pyridin-4-yl)methyl]propanoic acid

• ChemBase ID: 810118
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)([C@H](Cc1ccncc1)CN)O
• Canonical SMILES: NC[C@H](C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C9H12N2O2/c10-6-8(9(12)13)5-7-1-3-11-4-2-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m1/s1
• InChIKey: ZPZJQJPAGXPTPY-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-[(pyridin-4-yl)methyl]propanoic acid
• IUPAC Traditional name: (2R)-3-amino-2-(pyridin-4-ylmethyl)propanoic acid
• Synonyms: (R)-2-AMINOMETHYL-3-PYRIDIN-4-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.458096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3893766
• LogD (pH = 7.4): -2.271795
• Log P: -2.2725961
• Molar Refractivity: 47.8164 cm^3
• Polarizability: 18.840992 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%