5-bromo-1,7-dimethyl-1H-indazole

• ChemBase ID: 64752
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: c1(cc(c2n(ncc2c1)C)C)Br
• Canonical SMILES: Brc1cc(C)c2c(c1)cnn2C
• InChI: InChI=1S/C9H9BrN2/c1-6-3-8(10)4-7-5-11-12(2)9(6)7/h3-5H,1-2H3
• InChIKey: LKDVGRQGTBBLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,7-dimethyl-1H-indazole
• IUPAC Traditional name: 5-bromo-1,7-dimethylindazole
• Synonyms: 5-Bromo-1,7-dimethyl-1H-indazole

Database IDs

• CAS Number: 1092352-34-5
• MDL Number: MFCD11226595
• PubChem SID: 162030491
• PubChem CID: 37819125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.702122
• LogD (pH = 7.4): 2.7021573
• Log P: 2.7021577
• Molar Refractivity: 63.9531 cm^3
• Polarizability: 20.864256 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

Product Information

• Purity: 95%