5-bromo-1,3-dimethyl-1H-indazole

• ChemBase ID: 88188
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: n1(c2c(cc(cc2)Br)c(n1)C)C
• Canonical SMILES: Brc1ccc2c(c1)c(C)nn2C
• InChI: InChI=1S/C9H9BrN2/c1-6-8-5-7(10)3-4-9(8)12(2)11-6/h3-5H,1-2H3
• InChIKey: FMYUTSXDZFFESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-dimethyl-1H-indazole
• IUPAC Traditional name: 5-bromo-1,3-dimethylindazole
• Synonyms: 5-Bromo-1,3-dimethyl-1H-indazole

Database IDs

• CAS Number: 552331-30-3
• MDL Number: MFCD12028623
• PubChem SID: 162104602
• PubChem CID: 22607588

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3199797
• LogD (pH = 7.4): 2.3201048
• Log P: 2.3201065
• Molar Refractivity: 63.5034 cm^3
• Polarizability: 20.86224 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%