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

• ChemBase ID: 119837
• Molecular Formular: C15H21Cl2N3O3
• Molecular Mass: 362.25154
• Monoisotopic Mass: 361.09599691
• SMILES: c12C(c3c(c(c(cc3)OC)OC)OC)NCCc1nc[nH]2.Cl.Cl
• Canonical SMILES: COc1c(OC)c(OC)ccc1C1NCCc2c1[nH]cn2.Cl.Cl
• InChI: InChI=1S/C15H19N3O3.2ClH/c1-19-11-5-4-9(14(20-2)15(11)21-3)12-13-10(6-7-16-12)17-8-18-13;;/h4-5,8,12,16H,6-7H2,1-3H3,(H,17,18);2*1H
• InChIKey: PBFDQPNCPYQLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,4-trimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine dihydrochloride
• IUPAC Traditional name: 4-(2,3,4-trimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine dihydrochloride
• Synonyms: 4-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine dihydrochloride

Database IDs

• PubChem SID: 162108138
• PubChem CID: 45371262

CALCULATED PROPERTIES

• Acid pKa: 13.557903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9175169
• LogD (pH = 7.4): 0.5451216
• Log P: 0.71406406
• Molar Refractivity: 78.5425 cm^3
• Polarizability: 30.54146 Å^3
• Polar Surface Area: 68.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds