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

• ChemBase ID: 54592
• Molecular Formular: C11H12BrN3O2
• Molecular Mass: 298.13588
• Monoisotopic Mass: 297.01128864
• SMILES: c1(cnc2c(c1)cnn2C(=O)OC(C)(C)C)Br
• Canonical SMILES: Brc1cnc2c(c1)cnn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H12BrN3O2/c1-11(2,3)17-10(16)15-9-7(5-14-15)4-8(12)6-13-9/h4-6H,1-3H3
• InChIKey: OJBWUSKWFSCYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18803503
• PubChem SID: 162059355
• PubChem CID: 50986454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2079098
• LogD (pH = 7.4): 2.2079098
• Log P: 2.2079098
• Molar Refractivity: 66.1911 cm^3
• Polarizability: 25.922247 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): C11H12BrN3O2

DETAILS

Sigma Aldrich - ADE000067

Other Notes
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