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

• ChemBase ID: 32429
• Molecular Formular: C8H7IN2
• Molecular Mass: 258.05905
• Monoisotopic Mass: 257.96539623
• SMILES: c1(cnc2c(c1)c(c[nH]2)I)C
• Canonical SMILES: Cc1cnc2c(c1)c(I)c[nH]2
• InChI: InChI=1S/C8H7IN2/c1-5-2-6-7(9)4-11-8(6)10-3-5/h2-4H,1H3,(H,10,11)
• InChIKey: SUTAZURMHGAKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1138443-83-0
• MDL Number: MFCD11857743
• PubChem SID: 160995736
• PubChem CID: 46736738

CALCULATED PROPERTIES

• Acid pKa: 14.718684
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6449294
• LogD (pH = 7.4): 2.6639147
• Log P: 2.6641634
• Molar Refractivity: 53.3439 cm^3
• Polarizability: 20.84458 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): C8H7IN2

DETAILS

Sigma Aldrich - ADE000940

Other Notes
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