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

• ChemBase ID: 287821
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: Cc1c[nH]c2nccc(Cl)c12
• Canonical SMILES: Cc1c[nH]c2c1c(Cl)ccn2
• InChI: InChI=1S/C8H7ClN2/c1-5-4-11-8-7(5)6(9)2-3-10-8/h2-4H,1H3,(H,10,11)
• InChIKey: PMHDZZGHIUEOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 688782-02-7
• PubChem SID: 180673352
• PubChem CID: 17979323

CALCULATED PROPERTIES

• Acid pKa: 15.6299715
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3378825
• LogD (pH = 7.4): 2.339246
• Log P: 2.3392634
• Molar Refractivity: 44.7862 cm^3
• Polarizability: 17.61515 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%