4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase ID: 35258
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: c12c(nc[nH]2)CCNC1c1ccncc1
• Canonical SMILES: n1ccc(cc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C11H12N4/c1-4-12-5-2-8(1)10-11-9(3-6-13-10)14-7-15-11/h1-2,4-5,7,10,13H,3,6H2,(H,14,15)
• InChIKey: RLBFZHROWYDVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC Traditional name: 4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• Synonyms: 4-(pyridin-4-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine; 4-Pyridin-4-yl-4,5,6,7-tetrahydro-3H-imidazo-[4,5-c]pyridine; 4-pyridin-4-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 7271-08-1
• MDL Number: MFCD09749722
• PubChem SID: 160998565
• PubChem CID: 16394706

CALCULATED PROPERTIES

• Acid pKa: 13.559939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.04194
• LogD (pH = 7.4): -0.36547706
• Log P: -0.030594565
• Molar Refractivity: 56.996 cm^3
• Polarizability: 22.072985 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds