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

• ChemBase ID: 23877
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1(cnc2c(c1C)cc[nH]2)Cl
• Canonical SMILES: Clc1cnc2c(c1C)cc[nH]2
• InChI: InChI=1S/C8H7ClN2/c1-5-6-2-3-10-8(6)11-4-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: HTSRFLOVLPPPON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1020056-87-4
• MDL Number: MFCD09965896
• PubChem SID: 160987184
• PubChem CID: 26076427

CALCULATED PROPERTIES

• Acid pKa: 15.175696
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3357155
• LogD (pH = 7.4): 2.3392186
• Log P: 2.3392634
• Molar Refractivity: 44.7862 cm^3
• Polarizability: 17.60326 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 - ADE000993

Other Notes
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