5-(aminomethyl)-1-methyl-1H-imidazole-2-carbonitrile

• ChemBase ID: 803071
• Molecular Formular: C6H8N4
• Molecular Mass: 136.15452
• Monoisotopic Mass: 136.07489628
• SMILES: n1(c(ncc1CN)C#N)C
• Canonical SMILES: NCc1cnc(n1C)C#N
• InChI: InChI=1S/C6H8N4/c1-10-5(2-7)4-9-6(10)3-8/h4H,2,7H2,1H3
• InChIKey: KTHMWEOOAGTTFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1-methyl-1H-imidazole-2-carbonitrile
• IUPAC Traditional name: 5-(aminomethyl)-1-methylimidazole-2-carbonitrile
• Synonyms: 5-(AMINOMETHYL)-1-METHYL-1H-IMIDAZOLE-2-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.426456
• LogD (pH = 7.4): -1.903232
• Log P: -0.6421375
• Molar Refractivity: 37.4592 cm^3
• Polarizability: 14.117903 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%