4-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 144434
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: Cc1cc2c(ccnc2[nH]1)Cl
• Canonical SMILES: Cc1cc2c([nH]1)nccc2Cl
• InChI: InChI=1S/C8H7ClN2/c1-5-4-6-7(9)2-3-10-8(6)11-5/h2-4H,1H3,(H,10,11)
• InChIKey: OFCAZVVESRXGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-2-methyl-7-azaindole

Database IDs

• CAS Number: 307951-53-7
• MDL Number: MFCD12924600
• PubChem SID: 162238649
• PubChem CID: 21081675

CALCULATED PROPERTIES

• Acid pKa: 14.859123
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0233634
• LogD (pH = 7.4): 2.0253778
• Log P: 2.0254035
• Molar Refractivity: 44.8947 cm^3
• Polarizability: 17.612064 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-178 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H7ClN2

DETAILS

Sigma Aldrich - 732230

Packaging
1 g in glass bottle