6-(aminomethyl)pyridine-3-carbonitrile

• ChemBase ID: 814663
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1c(cnc(c1)CN)C#N
• Canonical SMILES: NCc1ccc(cn1)C#N
• InChI: InChI=1S/C7H7N3/c8-3-6-1-2-7(4-9)10-5-6/h1-2,5H,4,9H2
• InChIKey: BWBACBYKMZASGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(aminomethyl)pyridine-3-carbonitrile
• Synonyms: 6-(aminomethyl)nicotinonitrile

Database IDs

• CAS Number: 782428-98-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8809314
• LogD (pH = 7.4): -1.2818513
• Log P: -0.1810901
• Molar Refractivity: 37.5739 cm^3
• Polarizability: 14.624317 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%