(3S)-3-hydroxy-3-(pyridin-3-yl)propanenitrile

• ChemBase ID: 799176
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C(#N)C[C@@H](c1cnccc1)O
• Canonical SMILES: N#CC[C@@H](c1cccnc1)O
• InChI: InChI=1S/C8H8N2O/c9-4-3-8(11)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3H2/t8-/m0/s1
• InChIKey: IQSUQNWWGUZNBY-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hydroxy-3-(pyridin-3-yl)propanenitrile
• IUPAC Traditional name: (3S)-3-hydroxy-3-(pyridin-3-yl)propanenitrile
• Synonyms: (S)-3-hydroxy-3-(pyridin-3-yl)propanenitrile

Database IDs

• CAS Number: 503188-05-4

CALCULATED PROPERTIES

• Acid pKa: 13.573243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23568775
• LogD (pH = 7.4): -0.17983767
• Log P: -0.1790644
• Molar Refractivity: 40.1505 cm^3
• Polarizability: 15.414684 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%