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

• ChemBase ID: 51165
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(c[nH]c2c1cccn2)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C9H7ClN2O/c10-4-8(13)7-5-12-9-6(7)2-1-3-11-9/h1-3,5H,4H2,(H,11,12)
• InChIKey: RGALXXOVJMEHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethanone
• Synonyms: 3-(Chloroacetyl)-1H-pyrrolo[2,3-b]pyridine; 2-Chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one; 3-(Chloroacetyl)-7-azaindole; 2-Chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1-ethanone

Database IDs

• CAS Number: 83393-47-9
• MDL Number: MFCD09743458
• PubChem SID: 162055928
• PubChem CID: 12778217

CALCULATED PROPERTIES

• Molar Refractivity: 50.0962 cm^3
• Polarizability: 19.547182 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.558305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3095554
• LogD (pH = 7.4): 1.3166937
• Log P: 1.3167888

PROPERTIES

Physical Property

• Melting Point: 300 (dec) °C; 300°C(Dec); 300(dec.)°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%