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

• ChemBase ID: 64983
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1cnc2c(n[nH]c2c1)Br
• Canonical SMILES: Brc1n[nH]c2c1nccc2
• InChI: InChI=1S/C6H4BrN3/c7-6-5-4(9-10-6)2-1-3-8-5/h1-3H,(H,9,10)
• InChIKey: SXDNKFXWUFUOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-pyrazolo[4,3-b]pyridine
• IUPAC Traditional name: 3-bromo-1H-pyrazolo[4,3-b]pyridine
• Synonyms: 3-Bromo-1H-pyrazolo[4,3-b]pyridine; 3-Bromo-4-azaindazole

Database IDs

• CAS Number: 633328-33-3
• MDL Number: MFCD11518974
• PubChem SID: 162030722
• PubChem CID: 45789668

CALCULATED PROPERTIES

• Acid pKa: 8.954958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4386089
• LogD (pH = 7.4): 1.4271203
• Log P: 1.4387603
• Molar Refractivity: 42.0092 cm^3
• Polarizability: 16.616129 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%