2-(hydroxymethyl)pyridine-3-carbonitrile

• ChemBase ID: 293085
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: N#Cc1c(CO)nccc1
• Canonical SMILES: OCc1ncccc1C#N
• InChI: InChI=1S/C7H6N2O/c8-4-6-2-1-3-9-7(6)5-10/h1-3,10H,5H2
• InChIKey: WKERUWSCAVHYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(hydroxymethyl)pyridine-3-carbonitrile
• Synonyms: 2-(Hydroxymethyl)nicotinonitrile

Database IDs

• CAS Number: 182054-69-9
• PubChem SID: 180678616
• PubChem CID: 45079774

CALCULATED PROPERTIES

• Acid pKa: 13.901271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0742222
• LogD (pH = 7.4): -0.07420861
• Log P: -0.0742083
• Molar Refractivity: 35.9164 cm^3
• Polarizability: 13.725298 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%