3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine dihydrochloride

• ChemBase ID: 55517
• Molecular Formular: C6H11Cl2N3
• Molecular Mass: 196.07764
• Monoisotopic Mass: 195.03300273
• SMILES: C1NCCc2c1[nH]cn2.Cl.Cl
• Canonical SMILES: C1NCc2c(C1)nc[nH]2.Cl.Cl
• InChI: InChI=1S/C6H9N3.2ClH/c1-2-7-3-6-5(1)8-4-9-6;;/h4,7H,1-3H2,(H,8,9);2*1H
• InChIKey: NNMNMCZLZDPGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine dihydrochloride; 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine dihydrochloride
• IUPAC Traditional name: 3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine dihydrochloride; 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine dihydrochloride
• Synonyms: 4,5,6,7-Tetrahydro-3H-imidazo[4,5-c]pyridine dihydrochloride; 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine dihydrochloride

Database IDs

• CAS Number: 62002-31-7
• MDL Number: MFCD00489308; MFCD00182087
• PubChem SID: 162060280
• PubChem CID: 16418004

CALCULATED PROPERTIES

• Acid pKa: 13.049417
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0089023
• LogD (pH = 7.4): -1.5087816
• Log P: -0.77421534
• Molar Refractivity: 35.0361 cm^3
• Polarizability: 13.38156 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: 2 HCl
• Classification: Genuine Natural Compounds