1-{5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one

• ChemBase ID: 51656
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(cnc2c(c1)c(c[nH]2)C(=O)C)C
• Canonical SMILES: Cc1cnc2c(c1)c(c[nH]2)C(=O)C
• InChI: InChI=1S/C10H10N2O/c1-6-3-8-9(7(2)13)5-12-10(8)11-4-6/h3-5H,1-2H3,(H,11,12)
• InChIKey: VOHMNQLBIOGYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}ethanone
• Synonyms: 1-(5-Methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone; 1-(5-Methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

Database IDs

• CAS Number: 1222533-85-8
• MDL Number: MFCD16628244
• PubChem SID: 162056419
• PubChem CID: 49761612

CALCULATED PROPERTIES

• Acid pKa: 13.1650505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.273496
• LogD (pH = 7.4): 1.2926152
• Log P: 1.2928663
• Molar Refractivity: 50.3842 cm^3
• Polarizability: 19.479912 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H10N2O

DETAILS

Sigma Aldrich - ADE001040

Other Notes
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