1-(1H-indazol-6-yl)ethan-1-one

• ChemBase ID: 87440
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1cc2c(cc(cc2)C(=O)C)[nH]1
• Canonical SMILES: CC(=O)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C9H8N2O/c1-6(12)7-2-3-8-5-10-11-9(8)4-7/h2-5H,1H3,(H,10,11)
• InChIKey: PCVRYEUFVDIBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-6-yl)ethan-1-one
• IUPAC Traditional name: 1-(1H-indazol-6-yl)ethanone
• Synonyms: 1-(1H-Indazol-6-yl)ethan-1-one; 6-Acetyl-1H-indazole

Database IDs

• CAS Number: 189559-85-1
• MDL Number: MFCD11869764
• PubChem SID: 162074515
• PubChem CID: 44119223

CALCULATED PROPERTIES

• Acid pKa: 10.31936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8539349
• LogD (pH = 7.4): 0.85344523
• Log P: 0.8539552
• Molar Refractivity: 46.4759 cm^3
• Polarizability: 18.388802 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold