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

• ChemBase ID: 60024
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: c12C(c3cc(OC)ccc3)NCCc1nc[nH]2
• Canonical SMILES: COc1cccc(c1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C13H15N3O/c1-17-10-4-2-3-9(7-10)12-13-11(5-6-14-12)15-8-16-13/h2-4,7-8,12,14H,5-6H2,1H3,(H,15,16)
• InChIKey: QEHYLSHVAOVOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971927
• PubChem SID: 162025765
• PubChem CID: 2771114

CALCULATED PROPERTIES

• Acid pKa: 13.559945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1339577
• LogD (pH = 7.4): 0.60013056
• Log P: 1.0294065
• Molar Refractivity: 65.6161 cm^3
• Polarizability: 25.490253 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds