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

• ChemBase ID: 63132
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1c2c(cc(Br)cn2)[nH]n1
• Canonical SMILES: Brc1cc2[nH]ncc2nc1
• InChI: InChI=1S/C6H4BrN3/c7-4-1-5-6(8-2-4)3-9-10-5/h1-3H,(H,9,10)
• InChIKey: FONNZZMIJPHSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-pyrazolo[4,3-b]pyridine
• IUPAC Traditional name: 6-bromo-1H-pyrazolo[4,3-b]pyridine
• Synonyms: 6-Bromo-1H-pyrazolo[4,3-b]pyridine

Database IDs

• CAS Number: 1150617-54-1
• MDL Number: MFCD12024534
• PubChem SID: 162028871
• PubChem CID: 40152259

CALCULATED PROPERTIES

• Acid pKa: 11.705577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2332299
• LogD (pH = 7.4): 1.2332171
• Log P: 1.2332382
• Molar Refractivity: 41.167 cm^3
• Polarizability: 16.55428 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%; 95+%