1-{3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl}ethan-1-one

• ChemBase ID: 23841
• Molecular Formular: C9H7IN2O
• Molecular Mass: 286.06915
• Monoisotopic Mass: 285.96031085
• SMILES: c1(cnc2c(c1)c(c[nH]2)I)C(=O)C
• Canonical SMILES: CC(=O)c1cc2c(I)c[nH]c2nc1
• InChI: InChI=1S/C9H7IN2O/c1-5(13)6-2-7-8(10)4-12-9(7)11-3-6/h2-4H,1H3,(H,11,12)
• InChIKey: SGQVDDRXKXQBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl}ethanone
• Synonyms: 1-(3-Iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone; 1-(3-Iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone

Database IDs

• CAS Number: 1015609-03-6
• MDL Number: MFCD09763668
• PubChem SID: 160987148
• PubChem CID: 24229261

CALCULATED PROPERTIES

• Acid pKa: 13.362445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7080963
• LogD (pH = 7.4): 1.7083852
• Log P: 1.7083894
• Molar Refractivity: 58.7055 cm^3
• Polarizability: 22.883026 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H7IN2O

DETAILS

Sigma Aldrich - ADE000953

Other Notes
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