ethyl 6-bromo-1H-indazole-3-carboxylate

• ChemBase ID: 812432
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: c1(n[nH]c2cc(ccc12)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c2c1ccc(c2)Br
• InChI: InChI=1S/C10H9BrN2O2/c1-2-15-10(14)9-7-4-3-6(11)5-8(7)12-13-9/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: QJWRLFKJCOFQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-1H-indazole-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-1H-indazole-3-carboxylate
• Synonyms: 6-BROMO-1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 885272-94-6

CALCULATED PROPERTIES

• Acid pKa: 9.199146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.611111
• LogD (pH = 7.4): 2.6045218
• Log P: 2.6111956
• Molar Refractivity: 60.0978 cm^3
• Polarizability: 23.716682 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%