methyl 5-bromo-3-oxo-2,3-dihydro-1H-indazole-1-carboxylate

• ChemBase ID: 802392
• Molecular Formular: C9H7BrN2O3
• Molecular Mass: 271.06748
• Monoisotopic Mass: 269.96400409
• SMILES: c1(=O)[nH]n(c2ccc(cc12)Br)C(=O)OC
• Canonical SMILES: COC(=O)n1[nH]c(=O)c2c1ccc(c2)Br
• InChI: InChI=1S/C9H7BrN2O3/c1-15-9(14)12-7-3-2-5(10)4-6(7)8(13)11-12/h2-4H,1H3,(H,11,13)
• InChIKey: NBHYGXGUBNWGQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-3-oxo-2,3-dihydro-1H-indazole-1-carboxylate
• IUPAC Traditional name: methyl 5-bromo-3-oxo-2H-indazole-1-carboxylate
• Synonyms: METHYL 5-BROMO-3-OXO-2,3-DIHYDRO-1H-INDAZOLE-1-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 10.866514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5308676
• LogD (pH = 7.4): 1.5307378
• Log P: 1.5308692
• Molar Refractivity: 55.865 cm^3
• Polarizability: 21.088585 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%