5-bromo-3-ethyl-1H-indazole

• ChemBase ID: 286846
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: CCc1n[nH]c2c1cc(Br)cc2
• Canonical SMILES: CCc1n[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C9H9BrN2/c1-2-8-7-5-6(10)3-4-9(7)12-11-8/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: ULRBCMBSTWUHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 864774-67-4
• MDL Number: MFCD11044592
• PubChem SID: 180672377
• PubChem CID: 45480302

CALCULATED PROPERTIES

• Acid pKa: 14.186799
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8968284
• LogD (pH = 7.4): 2.8969646
• Log P: 2.8969662
• Molar Refractivity: 52.9143 cm^3
• Polarizability: 20.938429 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%