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

• ChemBase ID: 51661
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(cnc2c(c1)c(cn2C(=O)C)C(=O)C)C
• Canonical SMILES: Cc1cnc2c(c1)c(cn2C(=O)C)C(=O)C
• InChI: InChI=1S/C12H12N2O2/c1-7-4-10-11(8(2)15)6-14(9(3)16)12(10)13-5-7/h4-6H,1-3H3
• InChIKey: ASIYQWHKYITYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1222533-87-0
• MDL Number: MFCD15530314
• PubChem SID: 162056424
• PubChem CID: 46318198

CALCULATED PROPERTIES

• Acid pKa: 15.323279
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6126619
• LogD (pH = 7.4): 0.61267525
• Log P: 0.6126754
• Molar Refractivity: 59.6545 cm^3
• Polarizability: 23.21471 Å^3
• Polar Surface Area: 51.96 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): C12H12N2O2

DETAILS

Sigma Aldrich - ADE001052

Other Notes
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