4-(3,5-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 59987
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c12C(c3cc(cc(c3)OC)OC)NCCc1nc[nH]2
• Canonical SMILES: COc1cc(cc(c1)OC)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C14H17N3O2/c1-18-10-5-9(6-11(7-10)19-2)13-14-12(3-4-15-13)16-8-17-14/h5-8,13,15H,3-4H2,1-2H3,(H,16,17)
• InChIKey: GKPQGYHEHZJQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09996815
• PubChem SID: 162064750
• PubChem CID: 42648442

CALCULATED PROPERTIES

• Acid pKa: 13.559913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1593146
• LogD (pH = 7.4): 0.52512324
• Log P: 0.87173533
• Molar Refractivity: 72.0793 cm^3
• Polarizability: 28.00934 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds