6-iodo-3-methyl-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 32541
• Molecular Formular: C7H6IN3
• Molecular Mass: 259.04711
• Monoisotopic Mass: 258.96064521
• SMILES: c1(cnc2c(c1)ncn2C)I
• Canonical SMILES: Ic1cnc2c(c1)ncn2C
• InChI: InChI=1S/C7H6IN3/c1-11-4-10-6-2-5(8)3-9-7(6)11/h2-4H,1H3
• InChIKey: ZPYNEWBMMLGARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-3-methyl-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-iodo-3-methylimidazo[4,5-b]pyridine
• Synonyms: 6-Iodo-3-methyl-3H-imidazo[4,5-b]pyridine; 6-Iodo-3-methyl-3H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 1138444-15-1
• MDL Number: MFCD11857685
• PubChem SID: 160995848
• PubChem CID: 46736780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5614526
• LogD (pH = 7.4): 1.5619084
• Log P: 1.5619142
• Molar Refractivity: 51.0234 cm^3
• Polarizability: 20.045574 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H6IN3

DETAILS

Sigma Aldrich - ADE001215

Other Notes
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