ethyl 3-(1H-indazol-3-yl)-3-oxopropanoate

• ChemBase ID: 812869
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: C(=O)(CC(=O)c1n[nH]c2ccccc12)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C12H12N2O3/c1-2-17-11(16)7-10(15)12-8-5-3-4-6-9(8)13-14-12/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: LSZUCPNJYGQKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1H-indazol-3-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(1H-indazol-3-yl)-3-oxopropanoate
• Synonyms: ETHYL 3-(1H-INDAZOL-3-YL)-3-OXO-PROPIONATE

Database IDs

• CAS Number: 885269-76-1

CALCULATED PROPERTIES

• Acid pKa: 9.957695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6347209
• LogD (pH = 7.4): 1.6335571
• Log P: 1.634736
• Molar Refractivity: 61.9657 cm^3
• Polarizability: 24.677267 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%