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

• ChemBase ID: 44996
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1cnc2c(c1)ncn2C
• Canonical SMILES: Cn1cnc2c1nccc2
• InChI: InChI=1S/C7H7N3/c1-10-5-9-6-3-2-4-8-7(6)10/h2-5H,1H3
• InChIKey: XAUBEYHIVLSHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6688-61-5
• MDL Number: MFCD03676333
• PubChem SID: 162049759
• PubChem CID: 12299351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6323897
• LogD (pH = 7.4): 0.6329624
• Log P: 0.6329697
• Molar Refractivity: 37.6609 cm^3
• Polarizability: 14.851452 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): C7H7N3

DETAILS

Sigma Aldrich - ADE001232

Other Notes
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