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

• ChemBase ID: 63439
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: c12ncc(Br)cc1cnn2C
• Canonical SMILES: Brc1cnc2c(c1)cnn2C
• InChI: InChI=1S/C7H6BrN3/c1-11-7-5(3-10-11)2-6(8)4-9-7/h2-4H,1H3
• InChIKey: MZTKBGMGLWHOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887115-56-2
• MDL Number: MFCD16112604
• PubChem SID: 162029178
• PubChem CID: 57415889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3384867
• LogD (pH = 7.4): 1.3385255
• Log P: 1.338526
• Molar Refractivity: 56.7076 cm^3
• Polarizability: 17.678715 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%