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

• ChemBase ID: 67225
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1c2c(c(cn1)Br)cn[nH]2
• Canonical SMILES: Brc1cncc2c1cn[nH]2
• InChI: InChI=1S/C6H4BrN3/c7-5-2-8-3-6-4(5)1-9-10-6/h1-3H,(H,9,10)
• InChIKey: KFGSMEJCZZYNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1032943-43-3
• MDL Number: MFCD11109831
• PubChem SID: 162032961
• PubChem CID: 46916247

CALCULATED PROPERTIES

• Acid pKa: 9.15465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84727323
• LogD (pH = 7.4): 0.8400001
• Log P: 0.8473879
• Molar Refractivity: 41.539 cm^3
• Polarizability: 16.554728 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%