3-methyl-6-(prop-2-en-1-yl)-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 44992
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(cnc2c(c1)ncn2C)CC=C
• Canonical SMILES: C=CCc1cnc2c(c1)ncn2C
• InChI: InChI=1S/C10H11N3/c1-3-4-8-5-9-10(11-6-8)13(2)7-12-9/h3,5-7H,1,4H2,2H3
• InChIKey: HAIHJGPDLSURFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-(prop-2-en-1-yl)-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 3-methyl-6-(prop-2-en-1-yl)imidazo[4,5-b]pyridine
• Synonyms: 6-Allyl-3-methyl-3H-imidazo[4,5-b]pyridine; 6-Allyl-3-methyl-3H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 1171920-77-6
• MDL Number: MFCD12922811
• PubChem SID: 162049755
• PubChem CID: 46737960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7309933
• LogD (pH = 7.4): 1.7315335
• Log P: 1.7315404
• Molar Refractivity: 51.9482 cm^3
• Polarizability: 20.146456 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H11N3

DETAILS

Sigma Aldrich - ADE001228

Other Notes
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