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

• ChemBase ID: 306575
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c12c([nH]cn1)CNC(C2)C(=O)OC
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1
• InChI: InChI=1S/C8H11N3O2/c1-13-8(12)6-2-5-7(3-9-6)11-4-10-5/h4,6,9H,2-3H2,1H3,(H,10,11)
• InChIKey: RFEAQJBHALKQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82523-06-6
• MDL Number: MFCD20502459

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3911481
• LogD (pH = 7.4): -0.78521055
• Log P: -0.7613287
• Molar Refractivity: 45.4691 cm^3
• Polarizability: 17.953007 Å^3
• Polar Surface Area: 67.01 Å^2