4-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 289906
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: Cc1cc(Cl)c2c([nH]cc2)n1
• Canonical SMILES: Cc1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C8H7ClN2/c1-5-4-7(9)6-2-3-10-8(6)11-5/h2-4H,1H3,(H,10,11)
• InChIKey: KPYXZCLJFKCACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Chloro-6-methyl-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 171879-99-5
• PubChem SID: 180675437
• PubChem CID: 24729584

CALCULATED PROPERTIES

• Acid pKa: 14.569934
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9447858
• LogD (pH = 7.4): 1.9570534
• Log P: 1.9572123
• Molar Refractivity: 44.3365 cm^3
• Polarizability: 17.61369 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%