ethyl 5-fluoro-3-oxo-2,3-dihydro-1H-indazole-1-carboxylate

• ChemBase ID: 802390
• Molecular Formular: C10H9FN2O3
• Molecular Mass: 224.1884632
• Monoisotopic Mass: 224.05972038
• SMILES: c1(=O)[nH]n(c2ccc(cc12)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)n1[nH]c(=O)c2c1ccc(c2)F
• InChI: InChI=1S/C10H9FN2O3/c1-2-16-10(15)13-8-4-3-6(11)5-7(8)9(14)12-13/h3-5H,2H2,1H3,(H,12,14)
• InChIKey: VFJHLPFADZNRMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-fluoro-3-oxo-2,3-dihydro-1H-indazole-1-carboxylate
• IUPAC Traditional name: ethyl 5-fluoro-3-oxo-2H-indazole-1-carboxylate
• Synonyms: 1H-INDAZOLE-1-CARBOXYLIC ACID, 5-FLUORO-2,3-DIHYDRO-3-OXO-, ETHYL ESTER

Database IDs

• CAS Number: 889884-99-5

CALCULATED PROPERTIES

• Acid pKa: 10.594473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2616234
• LogD (pH = 7.4): 1.2613807
• Log P: 1.2616265
• Molar Refractivity: 53.2072 cm^3
• Polarizability: 19.695097 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%