1-(1-methyl-1H-indazol-3-yl)ethan-1-one

• ChemBase ID: 288047
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: CC(=O)c1nn(C)c2c1cccc2
• Canonical SMILES: CC(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C10H10N2O/c1-7(13)10-8-5-3-4-6-9(8)12(2)11-10/h3-6H,1-2H3
• InChIKey: OWDFLCBDWKYAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-indazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-methylindazol-3-yl)ethanone
• Synonyms: 1-(1-Methyl-1H-indazol-3-yl)ethanone

Database IDs

• CAS Number: 69271-42-7
• MDL Number: MFCD16620137
• PubChem SID: 180673578
• PubChem CID: 12455284

CALCULATED PROPERTIES

• Acid pKa: 14.492656
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3634814
• LogD (pH = 7.4): 1.3634815
• Log P: 1.3634816
• Molar Refractivity: 61.3199 cm^3
• Polarizability: 20.16224 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%