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

• ChemBase ID: 67744
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1c2c(cc(n1)Br)cn[nH]2
• Canonical SMILES: Brc1ncc2c(c1)cn[nH]2
• InChI: InChI=1S/C6H4BrN3/c7-6-1-4-2-9-10-5(4)3-8-6/h1-3H,(H,9,10)
• InChIKey: AVTKMQORQDZRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrazolo[3,4-c]pyridine
• IUPAC Traditional name: 5-bromo-1H-pyrazolo[3,4-c]pyridine
• Synonyms: 5-Bromo-1H-pyrazolo[3,4-c]pyridine; 6-Aza-5-bromo-1H-indazole

Database IDs

• CAS Number: 929617-35-6
• MDL Number: MFCD11518975
• PubChem SID: 162033479
• PubChem CID: 45789778

CALCULATED PROPERTIES

• Acid pKa: 9.644334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.052854
• LogD (pH = 7.4): 1.0505028
• Log P: 1.0529099
• Molar Refractivity: 42.3812 cm^3
• Polarizability: 16.599632 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: 95+%