3-(aminomethyl)pyridine-4-carbonitrile

• ChemBase ID: 813665
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1(c(cncc1)CN)C#N
• Canonical SMILES: NCc1cnccc1C#N
• InChI: InChI=1S/C7H7N3/c8-3-6-1-2-10-5-7(6)4-9/h1-2,5H,4,9H2
• InChIKey: QLCBCWIVVUJPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 3-(aminomethyl)pyridine-4-carbonitrile
• Synonyms: 3-(aminomethyl)isonicotinonitrile

Database IDs

• CAS Number: 1060809-91-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7544856
• LogD (pH = 7.4): -1.0711175
• Log P: -0.26256198
• Molar Refractivity: 38.0961 cm^3
• Polarizability: 14.62262 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%