ethyl 3-(1H-indazol-6-yl)-3-oxopropanoate

• ChemBase ID: 87340
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: [nH]1ncc2ccc(cc12)C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C12H12N2O3/c1-2-17-12(16)6-11(15)8-3-4-9-7-13-14-10(9)5-8/h3-5,7H,2,6H2,1H3,(H,13,14)
• InChIKey: JDCGFEICWZXCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1H-indazol-6-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(1H-indazol-6-yl)-3-oxopropanoate
• Synonyms: 3-(1H-Indazol-6-yl)-3-oxopropanoic acid ethyl ester; Ethyl 3-(1H-indazol-6-yl)-3-oxopropanoate

Database IDs

• CAS Number: 887411-57-6
• PubChem SID: 162074446
• PubChem CID: 22831889

CALCULATED PROPERTIES

• Acid pKa: 6.4847493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4394336
• LogD (pH = 7.4): 0.5194946
• Log P: 1.2488856
• Molar Refractivity: 62.3377 cm^3
• Polarizability: 24.666964 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant