4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 23865
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1(cnc2c(c1Cl)cc[nH]2)C
• Canonical SMILES: Cc1cnc2c(c1Cl)cc[nH]2
• InChI: InChI=1S/C8H7ClN2/c1-5-4-11-8-6(7(5)9)2-3-10-8/h2-4H,1H3,(H,10,11)
• InChIKey: LIMOUCQGJZDFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Chloro-5-methyl-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-5-methyl-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1020056-56-7
• MDL Number: MFCD09965882
• PubChem SID: 160987172
• PubChem CID: 26076409

CALCULATED PROPERTIES

• Acid pKa: 15.054704
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3333366
• LogD (pH = 7.4): 2.3391883
• Log P: 2.3392634
• Molar Refractivity: 44.7862 cm^3
• Polarizability: 17.612453 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H7ClN2

DETAILS

Sigma Aldrich - ADE000979

Other Notes
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