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

• ChemBase ID: 63638
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1c2[nH]cc(C(=O)C)c2ccc1
• Canonical SMILES: CC(=O)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C9H8N2O/c1-6(12)8-5-11-9-7(8)3-2-4-10-9/h2-5H,1H3,(H,10,11)
• InChIKey: OGMZQWPOZWMDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethanone
• Synonyms: 1-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethanone; 3-Acetyl-7-azaindole; 1-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethanone; 3-Acetyl-7(1H)-azaindole; 1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one; 1-(1H-吡咯并[2,3-b]吡啶-3-基)乙酮; 3-乙酰基-7-氮杂吲哚

Database IDs

• CAS Number: 83393-46-8
• MDL Number: MFCD09743457
• PubChem SID: 162029377
• PubChem CID: 12778216

CALCULATED PROPERTIES

• Acid pKa: 12.759102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7716631
• LogD (pH = 7.4): 0.77934396
• Log P: 0.77944493
• Molar Refractivity: 45.343 cm^3
• Polarizability: 17.716375 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-206 °C
• Hydrophobicity(logP): 0.973

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H8N2O

DETAILS

Sigma Aldrich - 702137

Packaging
1 g in glass bottle