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

• ChemBase ID: 51670
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: c1(cnc2c(c1C)cc[nH]2)F
• Canonical SMILES: Fc1cnc2c(c1C)cc[nH]2
• InChI: InChI=1S/C8H7FN2/c1-5-6-2-3-10-8(6)11-4-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: VUPPZIXSDNWZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1228666-30-5
• MDL Number: MFCD16628254
• PubChem SID: 162056433
• PubChem CID: 49761624

CALCULATED PROPERTIES

• Acid pKa: 15.2624655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8772467
• LogD (pH = 7.4): 1.8779123
• Log P: 1.8779207
• Molar Refractivity: 40.1978 cm^3
• Polarizability: 15.396417 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): C8H7FN2

DETAILS

Sigma Aldrich - ADE001062

Other Notes
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