methyl 3-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}prop-2-enoate

• ChemBase ID: 44999
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(cnc2c(c1)ncn2C)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C11H11N3O2/c1-14-7-13-9-5-8(6-12-11(9)14)3-4-10(15)16-2/h3-7H,1-2H3/b4-3+
• InChIKey: VPWQXRIXCZJGBK-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}prop-2-enoate; methyl (2E)-3-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}prop-2-enoate
• IUPAC Traditional name: methyl 3-{3-methylimidazo[4,5-b]pyridin-6-yl}prop-2-enoate; methyl (2E)-3-{3-methylimidazo[4,5-b]pyridin-6-yl}prop-2-enoate
• Synonyms: (E)-Methyl 3-(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)acrylate; (E)-Methyl 3-(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)acrylate

Database IDs

• CAS Number: 1186405-22-0
• MDL Number: MFCD12922817
• PubChem SID: 162049762
• PubChem CID: 46737965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1745174
• LogD (pH = 7.4): 1.175031
• Log P: 1.1750375
• Molar Refractivity: 59.4319 cm^3
• Polarizability: 22.816954 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H11N3O2

DETAILS

Sigma Aldrich - ADE001235

Other Notes
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