(2R)-2-hydroxy-2-(pyridin-4-yl)acetonitrile

• ChemBase ID: 799185
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: [C@H](C#N)(c1ccncc1)O
• Canonical SMILES: O[C@H](c1ccncc1)C#N
• InChI: InChI=1S/C7H6N2O/c8-5-7(10)6-1-3-9-4-2-6/h1-4,7,10H/t7-/m0/s1
• InChIKey: LGOFYIAHSIAFBM-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-2-(pyridin-4-yl)acetonitrile
• IUPAC Traditional name: (2R)-2-hydroxy-2-(pyridin-4-yl)acetonitrile
• Synonyms: (R)-2-hydroxy-2-(pyridin-4-yl)acetonitrile

Database IDs

• CAS Number: 466686-68-0

CALCULATED PROPERTIES

• Acid pKa: 11.599807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36121127
• LogD (pH = 7.4): -0.26532692
• Log P: -0.2638879
• Molar Refractivity: 35.5262 cm^3
• Polarizability: 13.576916 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%