5-[(methylamino)methyl]pyridine-3-carbonitrile

• ChemBase ID: 815016
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1c(cncc1CNC)C#N
• Canonical SMILES: CNCc1cc(cnc1)C#N
• InChI: InChI=1S/C8H9N3/c1-10-4-8-2-7(3-9)5-11-6-8/h2,5-6,10H,4H2,1H3
• InChIKey: GYLRHSGNRNRGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylamino)methyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 5-[(methylamino)methyl]pyridine-3-carbonitrile
• Synonyms: 5-((methylamino)methyl)nicotinonitrile

Database IDs

• CAS Number: 1060802-63-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.889109
• LogD (pH = 7.4): -1.4524826
• Log P: 0.1700184
• Molar Refractivity: 42.8707 cm^3
• Polarizability: 16.466587 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%