5-bromo-3-cyclopropyl-1H-indazole

• ChemBase ID: 291557
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: Brc1cc2c([nH]nc2C2CC2)cc1
• Canonical SMILES: Brc1ccc2c(c1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C10H9BrN2/c11-7-3-4-9-8(5-7)10(13-12-9)6-1-2-6/h3-6H,1-2H2,(H,12,13)
• InChIKey: JRSSYANVUSLZAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-cyclopropyl-1H-indazole
• IUPAC Traditional name: 5-bromo-3-cyclopropyl-1H-indazole
• Synonyms: 5-Bromo-3-cyclopropyl-1H-indazole

Database IDs

• CAS Number: 911305-80-1
• MDL Number: MFCD18837635
• PubChem SID: 180677088
• PubChem CID: 45480301

CALCULATED PROPERTIES

• Acid pKa: 14.092997
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.976131
• LogD (pH = 7.4): 2.9762254
• Log P: 2.9762268
• Molar Refractivity: 55.6866 cm^3
• Polarizability: 22.054441 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%