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

• ChemBase ID: 289765
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: Cc1cc2c([nH]1)ccnc2Cl
• Canonical SMILES: Cc1cc2c([nH]1)ccnc2Cl
• InChI: InChI=1S/C8H7ClN2/c1-5-4-6-7(11-5)2-3-10-8(6)9/h2-4,11H,1H3
• InChIKey: GZRNWDOHXHJRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 854018-87-4
• PubChem SID: 180675296
• PubChem CID: 53412838

CALCULATED PROPERTIES

• Acid pKa: 13.799112
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8434005
• LogD (pH = 7.4): 1.8776624
• Log P: 1.8781185
• Molar Refractivity: 46.0034 cm^3
• Polarizability: 18.342533 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%