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

• ChemBase ID: 291858
• Molecular Formular: C12H14BrN3O2
• Molecular Mass: 312.16246
• Monoisotopic Mass: 311.0269387
• SMILES: Cc1nn(C(=O)OC(C)(C)C)c2ncc(Br)cc12
• Canonical SMILES: Brc1cnc2c(c1)c(C)nn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H14BrN3O2/c1-7-9-5-8(13)6-14-10(9)16(15-7)11(17)18-12(2,3)4/h5-6H,1-4H3
• InChIKey: ZVHYMSMKXHSFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916258-24-7
• MDL Number: MFCD13183735
• PubChem SID: 180677389
• PubChem CID: 53385503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.33928
• LogD (pH = 7.4): 2.33928
• Log P: 2.33928
• Molar Refractivity: 70.7826 cm^3
• Polarizability: 27.663488 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%