5-(aminomethyl)pyridine-3-carbonitrile

• ChemBase ID: 815007
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1c(cncc1CN)C#N
• Canonical SMILES: NCc1cncc(c1)C#N
• InChI: InChI=1S/C7H7N3/c8-2-6-1-7(3-9)5-10-4-6/h1,4-5H,2,8H2
• InChIKey: WWGJGUXPSUGYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-(aminomethyl)pyridine-3-carbonitrile
• Synonyms: 5-(aminomethyl)nicotinonitrile

Database IDs

• CAS Number: 94413-65-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1691055
• LogD (pH = 7.4): -1.860608
• Log P: -0.26256198
• Molar Refractivity: 38.0961 cm^3
• Polarizability: 14.623515 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%