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

• ChemBase ID: 63479
• Molecular Formular: C11H12BrN3O2
• Molecular Mass: 298.13588
• Monoisotopic Mass: 297.01128864
• SMILES: n1(C(=O)OC(C)(C)C)nc(Br)c2cccnc12
• Canonical SMILES: Brc1nn(c2c1cccn2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H12BrN3O2/c1-11(2,3)17-10(16)15-9-7(8(12)14-15)5-4-6-13-9/h4-6H,1-3H3
• InChIKey: UXDVHLTUWUHLQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1234616-46-6
• MDL Number: MFCD17016052
• PubChem SID: 162029218
• PubChem CID: 57417003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.413432
• LogD (pH = 7.4): 2.413432
• Log P: 2.413432
• Molar Refractivity: 67.0333 cm^3
• Polarizability: 25.979412 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

• Purity: 95%