tert-butyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase ID: 23802
• Molecular Formular: C12H13IN2O2
• Molecular Mass: 344.14829
• Monoisotopic Mass: 344.00217567
• SMILES: c1cnc2c(c1)c(cn2C(=O)OC(C)(C)C)I
• Canonical SMILES: Ic1cn(c2c1cccn2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13IN2O2/c1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15/h4-7H,1-3H3
• InChIKey: YNWXYUIDHAWPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: 3-Iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester; 1-Boc-3-Iodo-7-azaindole; 3-Iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 192189-18-7
• MDL Number: MFCD08741526
• PubChem SID: 160987109
• PubChem CID: 23529164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1437995
• LogD (pH = 7.4): 3.1438017
• Log P: 3.1438017
• Molar Refractivity: 73.0022 cm^3
• Polarizability: 29.07711 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C12H13IN2O2

DETAILS

Sigma Aldrich - ADE000909

Other Notes
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