4-(aminomethyl)pyridine-3-carbonitrile

• ChemBase ID: 815008
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1(c(cncc1)C#N)CN
• Canonical SMILES: NCc1ccncc1C#N
• InChI: InChI=1S/C7H7N3/c8-3-6-1-2-10-5-7(6)4-9/h1-2,5H,3,8H2
• InChIKey: KXPVLYXBHCSJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 714196-92-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8317127
• LogD (pH = 7.4): -1.1677991
• Log P: -0.26256198
• Molar Refractivity: 38.0961 cm^3
• Polarizability: 14.623558 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%