4-bromo-3-methyl-1H-indazole

• ChemBase ID: 88179
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: [nH]1c2cccc(c2c(n1)C)Br
• Canonical SMILES: Brc1cccc2c1c(C)n[nH]2
• InChI: InChI=1S/C8H7BrN2/c1-5-8-6(9)3-2-4-7(8)11-10-5/h2-4H,1H3,(H,10,11)
• InChIKey: QLPNZDSBEQBVBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-1H-indazole
• IUPAC Traditional name: 4-bromo-3-methyl-1H-indazole
• Synonyms: 4-Bromo-3-methyl-1H-indazole

Database IDs

• PubChem SID: 162104548
• PubChem CID: 44119449

CALCULATED PROPERTIES

• Acid pKa: 14.094697
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1962993
• LogD (pH = 7.4): 2.1964288
• Log P: 2.1964304
• Molar Refractivity: 48.2874 cm^3
• Polarizability: 19.115622 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant