2-(aminomethyl)pyridine-3-carbonitrile

• ChemBase ID: 815009
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1c(c(ncc1)CN)C#N
• Canonical SMILES: NCc1ncccc1C#N
• InChI: InChI=1S/C7H7N3/c8-4-6-2-1-3-10-7(6)5-9/h1-3H,5,9H2
• InChIKey: HIWFHCLFOZYPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060802-55-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1887052
• LogD (pH = 7.4): -0.5608621
• Log P: -0.1810901
• Molar Refractivity: 37.5739 cm^3
• Polarizability: 14.624638 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%