6-bromo-3-methyl-1H-indazole

• ChemBase ID: 87341
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: [nH]1c2c(ccc(c2)Br)c(n1)C
• Canonical SMILES: Brc1ccc2c(c1)[nH]nc2C
• InChI: InChI=1S/C8H7BrN2/c1-5-7-3-2-6(9)4-8(7)11-10-5/h2-4H,1H3,(H,10,11)
• InChIKey: PUVRYFUBGFMXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-methyl-1H-indazole
• IUPAC Traditional name: 6-bromo-3-methyl-1H-indazole
• Synonyms: 6-Bromo-3-methyl-1H-indazole; 6-Bromo-3-methyl indazole

Database IDs

• CAS Number: 7746-27-2
• MDL Number: MFCD08272244
• PubChem SID: 162074447
• PubChem CID: 21336465

CALCULATED PROPERTIES

• Acid pKa: 14.062766
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1962469
• LogD (pH = 7.4): 2.196428
• Log P: 2.1964304
• Molar Refractivity: 48.2874 cm^3
• Polarizability: 19.11179 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 97%