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

• ChemBase ID: 815015
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1c(cnc(c1)CNC)C#N
• Canonical SMILES: CNCc1ccc(cn1)C#N
• InChI: InChI=1S/C8H9N3/c1-10-6-8-3-2-7(4-9)5-11-8/h2-3,5,10H,6H2,1H3
• InChIKey: LCHXYMGAVMKCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(methylamino)methyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(methylamino)methyl]pyridine-3-carbonitrile
• Synonyms: 6-((methylamino)methyl)nicotinonitrile

Database IDs

• CAS Number: 1060802-62-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4044647
• LogD (pH = 7.4): -0.6851561
• Log P: 0.2514903
• Molar Refractivity: 42.3485 cm^3
• Polarizability: 16.467398 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%