4-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 59591
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: c12c(nc[nH]2)CCNC1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C13H15N3O/c1-17-10-4-2-9(3-5-10)12-13-11(6-7-14-12)15-8-16-13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)
• InChIKey: UOPHZIRDFPECOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine; 4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine; 4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(4-Methoxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• MDL Number: MFCD01839591
• PubChem SID: 162064354
• PubChem CID: 256469

CALCULATED PROPERTIES

• Acid pKa: 12.943983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71057
• LogD (pH = 7.4): 0.68803346
• Log P: 1.0045428
• Molar Refractivity: 65.8572 cm^3
• Polarizability: 25.488623 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.116

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Classification: Rare Derivatives of Natural Compounds