1-acetyl-1H-indazol-5-yl acetate

• ChemBase ID: 795772
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: O(C(=O)C)c1ccc2n(ncc2c1)C(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)cnn2C(=O)C
• InChI: InChI=1S/C11H10N2O3/c1-7(14)13-11-4-3-10(16-8(2)15)5-9(11)6-12-13/h3-6H,1-2H3
• InChIKey: STKYXVXUUPIMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-1H-indazol-5-yl acetate
• IUPAC Traditional name: 1-acetylindazol-5-yl acetate
• Synonyms: 1-Acetyl-1H-indazol-5-yl acetate

Database IDs

• CAS Number: 36174-07-9

CALCULATED PROPERTIES

• Acid pKa: 18.987799
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22337775
• LogD (pH = 7.4): 0.22337778
• Log P: 0.22337778
• Molar Refractivity: 56.4758 cm^3
• Polarizability: 22.817335 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%