7-bromo-4-methyl-5-nitro-1H-indazole

• ChemBase ID: 43269
• Molecular Formular: C8H6BrN3O2
• Molecular Mass: 256.05614
• Monoisotopic Mass: 254.96433845
• SMILES: c1(cc(c2c(c1C)cn[nH]2)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c2c(c1C)cn[nH]2
• InChI: InChI=1S/C8H6BrN3O2/c1-4-5-3-10-11-8(5)6(9)2-7(4)12(13)14/h2-3H,1H3,(H,10,11)
• InChIKey: BTXHZXXRESXPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-methyl-5-nitro-1H-indazole
• IUPAC Traditional name: 7-bromo-4-methyl-5-nitro-1H-indazole
• Synonyms: 7-Bromo-4-methyl-5-nitro-1H-indazole

Database IDs

• CAS Number: 952183-46-9; 952183-46-9
• MDL Number: MFCD09607937
• PubChem SID: 162048032
• PubChem CID: 24213819

CALCULATED PROPERTIES

• Acid pKa: 12.177979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5184524
• LogD (pH = 7.4): 2.5184586
• Log P: 2.518466
• Molar Refractivity: 56.0618 cm^3
• Polarizability: 21.166996 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C; 204-206°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%