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

• ChemBase ID: 802388
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(=O)[nH]n(c2ccccc12)C(=O)OCC
• Canonical SMILES: CCOC(=O)n1[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C10H10N2O3/c1-2-15-10(14)12-8-6-4-3-5-7(8)9(13)11-12/h3-6H,2H2,1H3,(H,11,13)
• InChIKey: RFZCKRFBTMJGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16105-24-1

CALCULATED PROPERTIES

• Acid pKa: 11.155527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1189237
• LogD (pH = 7.4): 1.118857
• Log P: 1.1189245
• Molar Refractivity: 52.9908 cm^3
• Polarizability: 19.904884 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%