2-methyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine hydrochloride

• ChemBase ID: 292868
• Molecular Formular: C7H12ClN3
• Molecular Mass: 173.64328
• Monoisotopic Mass: 173.07197508
• SMILES: Cl.Cc1nc2c(CNCC2)[nH]1
• Canonical SMILES: Cc1nc2c([nH]1)CNCC2.Cl
• InChI: InChI=1S/C7H11N3.ClH/c1-5-9-6-2-3-8-4-7(6)10-5;/h8H,2-4H2,1H3,(H,9,10);1H
• InChIKey: HUEZPVTYDITOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine hydrochloride
• IUPAC Traditional name: 2-methyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine hydrochloride
• Synonyms: 2-Methyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine hydrochloride

Database IDs

• CAS Number: 1159011-01-4
• MDL Number: MFCD11506624
• PubChem SID: 180678399
• PubChem CID: 67337683

CALCULATED PROPERTIES

• Acid pKa: 14.273276
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6066911
• LogD (pH = 7.4): -1.5100014
• Log P: -0.4740976
• Molar Refractivity: 39.3108 cm^3
• Polarizability: 15.1462965 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%