tert-butyl 5-bromo-3-iodo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

• ChemBase ID: 65545
• Molecular Formular: C11H11BrIN3O2
• Molecular Mass: 424.03241
• Monoisotopic Mass: 422.90793661
• SMILES: c1(cnc2c(c1)c(nn2C(=O)OC(C)(C)C)I)Br
• Canonical SMILES: Brc1cnc2c(c1)c(I)nn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H11BrIN3O2/c1-11(2,3)18-10(17)16-9-7(8(13)15-16)4-6(12)5-14-9/h4-5H,1-3H3
• InChIKey: NXIOVBJEZOJTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-3-iodo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-3-iodopyrazolo[3,4-b]pyridine-1-carboxylate
• Synonyms: tert-Butyl 5-bromo-3-iodo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate; tert-Butyl 5-bromo-3-iodo-1H-pyrazolo-[3,4-b]pyridine-1-carboxylate; tert-Butyl 5-bromo-3-iodo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

Database IDs

• CAS Number: 916326-31-3
• MDL Number: MFCD13183733
• PubChem SID: 162031284
• PubChem CID: 57581102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.169442
• LogD (pH = 7.4): 3.169442
• Log P: 3.169442
• Molar Refractivity: 79.2617 cm^3
• Polarizability: 31.424816 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H11BrIN3O2

DETAILS

Sigma Aldrich - ADE000070

Other Notes
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