5-bromo-2,4-dimethyl-2H-indazole

• ChemBase ID: 65134
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: c1(ccc2c(c1C)cn(n2)C)Br
• Canonical SMILES: Cn1nc2c(c1)c(C)c(cc2)Br
• InChI: InChI=1S/C9H9BrN2/c1-6-7-5-12(2)11-9(7)4-3-8(6)10/h3-5H,1-2H3
• InChIKey: CJUCAYMTGYRYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dimethyl-2H-indazole
• IUPAC Traditional name: 5-bromo-2,4-dimethylindazole
• Synonyms: 5-Bromo-2,4-dimethyl-2H-indazole

Database IDs

• CAS Number: 1159511-89-3
• MDL Number: MFCD12028635
• PubChem SID: 162030873
• PubChem CID: 44119467

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0585685
• LogD (pH = 7.4): 3.0586064
• Log P: 3.0586069
• Molar Refractivity: 63.7036 cm^3
• Polarizability: 20.871725 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false