4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 60006
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c12C(c3cc4c(OCO4)cc3)NCCc1nc[nH]2
• Canonical SMILES: C1Cc2nc[nH]c2C(N1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H13N3O2/c1-2-10-11(18-7-17-10)5-8(1)12-13-9(3-4-14-12)15-6-16-13/h1-2,5-6,12,14H,3-4,7H2,(H,15,16)
• InChIKey: UIXFLQKJUPTGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine; 4-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine; 4-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(1,3-Benzodioxol-5-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine; 4-(benzo[d][1,3]dioxol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

Database IDs

• MDL Number: MFCD08742454
• PubChem SID: 162025747
• PubChem CID: 256468

CALCULATED PROPERTIES

• Acid pKa: 13.559944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.260396
• LogD (pH = 7.4): 0.44027093
• Log P: 0.8103113
• Molar Refractivity: 64.9198 cm^3
• Polarizability: 25.444815 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds