5-bromo-2-ethyl-2H-indazole

• ChemBase ID: 291560
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: CCn1nc2ccc(Br)cc2c1
• Canonical SMILES: CCn1cc2c(n1)ccc(c2)Br
• InChI: InChI=1S/C9H9BrN2/c1-2-12-6-7-5-8(10)3-4-9(7)11-12/h3-6H,2H2,1H3
• InChIKey: HQGWVFUIGSFDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethyl-2H-indazole
• IUPAC Traditional name: 5-bromo-2-ethylindazole
• Synonyms: 5-Bromo-2-ethyl-2H-indazole

Database IDs

• CAS Number: 590417-97-3
• MDL Number: MFCD18434483
• PubChem SID: 180677091
• PubChem CID: 22558977

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.901977
• LogD (pH = 7.4): 2.9019933
• Log P: 2.9019935
• Molar Refractivity: 63.411 cm^3
• Polarizability: 20.945667 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%