rac-(2R)-2-amino-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 812369
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: N[C@@H](Cc1ccncc1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1
• InChIKey: FQFVANSXYKWQOT-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rac-(2R)-2-amino-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: rac-(2R)-2-amino-3-(pyridin-4-yl)propanoic acid
• Synonyms: 3-(4-PYRIDYL)-DL-ALANINE

Database IDs

• CAS Number: 139178-88-4

CALCULATED PROPERTIES

• Acid pKa: 1.7902678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5063603
• LogD (pH = 7.4): -2.4078307
• Log P: -2.407686
• Molar Refractivity: 42.9594 cm^3
• Polarizability: 17.00605 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%