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

• ChemBase ID: 64965
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1cnc2[nH]ncc2c1Br
• Canonical SMILES: Brc1ccnc2c1cn[nH]2
• InChI: InChI=1S/C6H4BrN3/c7-5-1-2-8-6-4(5)3-9-10-6/h1-3H,(H,8,9,10)
• InChIKey: JVFQAGXECPOKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 856859-49-9
• MDL Number: MFCD10699404
• PubChem SID: 162030704
• PubChem CID: 45789717

CALCULATED PROPERTIES

• Acid pKa: 10.166633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2148218
• LogD (pH = 7.4): 1.2141252
• Log P: 1.21485
• Molar Refractivity: 41.4916 cm^3
• Polarizability: 15.944204 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: 97%