3,5-dibromo-1-methyl-1H-indazole

• ChemBase ID: 63913
• Molecular Formular: C8H6Br2N2
• Molecular Mass: 289.95464
• Monoisotopic Mass: 287.8897722
• SMILES: n1c(c2c(n1C)ccc(c2)Br)Br
• Canonical SMILES: Brc1ccc2c(c1)c(Br)nn2C
• InChI: InChI=1S/C8H6Br2N2/c1-12-7-3-2-5(9)4-6(7)8(10)11-12/h2-4H,1H3
• InChIKey: GWDBUVLBDCQJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-1-methyl-1H-indazole
• IUPAC Traditional name: 3,5-dibromo-1-methylindazole
• Synonyms: 3,5-Dibromo-1-methyl-1H-indazole

Database IDs

• CAS Number: 52088-11-6
• MDL Number: MFCD11109356
• PubChem SID: 162029652
• PubChem CID: 23279540

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1630106
• LogD (pH = 7.4): 3.163011
• Log P: 3.163011
• Molar Refractivity: 67.3769 cm^3
• Polarizability: 22.157757 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%