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

• ChemBase ID: 23831
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(cnc2c(c1)cc[nH]2)C(=O)C
• Canonical SMILES: CC(=O)c1cc2cc[nH]c2nc1
• InChI: InChI=1S/C9H8N2O/c1-6(12)8-4-7-2-3-10-9(7)11-5-8/h2-5H,1H3,(H,10,11)
• InChIKey: NKVUYPVQGPCIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H-pyrrolo[2,3-b]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{1H-pyrrolo[2,3-b]pyridin-5-yl}ethanone
• Synonyms: 1-(1H-Pyrrolo[2,3-b]pyridin-5-yl)-ethanone; 5-Acetyl-1H-pyrrolo[2,3-b]pyridine; 1-(1H-Pyrrolo[2,3-b]pyridin-5-yl)ethanone; 5-Acetyl-7-azaindole; 1-(1H-Pyrrolo[2,3-b]pyridin-5-yl)-ethanone; 5-乙酰基-7-吖吲哚

Database IDs

• CAS Number: 944937-14-8
• MDL Number: MFCD09266225
• PubChem SID: 160987138
• PubChem CID: 24229253

CALCULATED PROPERTIES

• Acid pKa: 14.689608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7777237
• LogD (pH = 7.4): 0.77942324
• Log P: 0.77944493
• Molar Refractivity: 45.343 cm^3
• Polarizability: 17.713573 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8N2O

DETAILS

Sigma Aldrich - ADE000943

Other Notes
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