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

• ChemBase ID: 67938
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: n1(ccc2c(ccnc12)Cl)C
• Canonical SMILES: Cn1ccc2c1nccc2Cl
• InChI: InChI=1S/C8H7ClN2/c1-11-5-3-6-7(9)2-4-10-8(6)11/h2-5H,1H3
• InChIKey: GYGRXUOVLHHEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74420-05-6
• MDL Number: MFCD11501283
• PubChem SID: 162033673
• PubChem CID: 12646040

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0478792
• LogD (pH = 7.4): 2.0494976
• Log P: 2.049518
• Molar Refractivity: 44.6417 cm^3
• Polarizability: 17.611372 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%