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

• ChemBase ID: 190103
• Molecular Formular: C17H22ClN3O5
• Molecular Mass: 383.82668
• Monoisotopic Mass: 383.1247985
• SMILES: C1(c2c(nc[nH]2)CC(N1)C(=O)OC)c1c(c(c(cc1)OC)OC)OC.Cl
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2C(N1)c1ccc(c(c1OC)OC)OC.Cl
• InChI: InChI=1S/C17H21N3O5.ClH/c1-22-12-6-5-9(15(23-2)16(12)24-3)13-14-10(18-8-19-14)7-11(20-13)17(21)25-4;/h5-6,8,11,13,20H,7H2,1-4H3,(H,18,19);1H
• InChIKey: TZAQGLMPMYMECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,3,4-trimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-(2,3,4-trimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate hydrochloride

Database IDs

• PubChem SID: 164246013
• PubChem CID: 52993677

CALCULATED PROPERTIES

• Acid pKa: 12.120864
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.020870565
• LogD (pH = 7.4): 0.53031623
• Log P: 0.54989773
• Molar Refractivity: 89.1415 cm^3
• Polarizability: 35.110306 Å^3
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds