2-(aminomethyl)pyridine-4-carbonitrile

• ChemBase ID: 813664
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1(cc(ncc1)CN)C#N
• Canonical SMILES: NCc1nccc(c1)C#N
• InChI: InChI=1S/C7H7N3/c8-4-6-1-2-10-7(3-6)5-9/h1-3H,5,9H2
• InChIKey: SNQWSUCAILJFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(aminomethyl)pyridine-4-carbonitrile
• Synonyms: 2-(aminomethyl)isonicotinonitrile

Database IDs

• CAS Number: 1060809-90-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8356326
• LogD (pH = 7.4): -1.2084407
• Log P: -0.1810901
• Molar Refractivity: 37.5739 cm^3
• Polarizability: 14.6232 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%