3-bromo-1-methyl-1H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 101526
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: n1n(c2c(c1Br)cccn2)C
• Canonical SMILES: Cn1nc(c2c1nccc2)Br
• InChI: InChI=1S/C7H6BrN3/c1-11-7-5(6(8)10-11)3-2-4-9-7/h2-4H,1H3
• InChIKey: BVDWIHGOGVWCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116855-03-9
• MDL Number: MFCD11878034
• PubChem SID: 162087584
• PubChem CID: 278149

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.54379
• LogD (pH = 7.4): 1.5440447
• Log P: 1.5440481
• Molar Refractivity: 57.5498 cm^3
• Polarizability: 17.73518 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%