(2R)-2-hydroxy-2-(6-methylpyridin-2-yl)acetonitrile

• ChemBase ID: 799186
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: [C@H](C#N)(c1nc(ccc1)C)O
• Canonical SMILES: Cc1cccc(n1)[C@H](C#N)O
• InChI: InChI=1S/C8H8N2O/c1-6-3-2-4-7(10-6)8(11)5-9/h2-4,8,11H,1H3/t8-/m0/s1
• InChIKey: DPWGEYXLGQZJSD-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-2-(6-methylpyridin-2-yl)acetonitrile
• IUPAC Traditional name: (2R)-2-hydroxy-2-(6-methylpyridin-2-yl)acetonitrile
• Synonyms: (R)-2-hydroxy-2-(6-methylpyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 466686-67-9

CALCULATED PROPERTIES

• Acid pKa: 11.101995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15701759
• LogD (pH = 7.4): 0.2518801
• Log P: 0.25333259
• Molar Refractivity: 39.7457 cm^3
• Polarizability: 15.339624 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%