1-(1H-indazol-7-yl)ethan-1-one

• ChemBase ID: 63526
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1cc2c(c(ccc2)C(=O)C)[nH]1
• Canonical SMILES: CC(=O)c1cccc2c1[nH]nc2
• InChI: InChI=1S/C9H8N2O/c1-6(12)8-4-2-3-7-5-10-11-9(7)8/h2-5H,1H3,(H,10,11)
• InChIKey: BTLVDERQIQFTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(1H-indazol-7-yl)ethanone
• Synonyms: 7-Acetyl-1H-indazole; 1-(1H-Indazol-7-yl)ethan-1-one

Database IDs

• CAS Number: 1159511-22-4
• MDL Number: MFCD11869765
• PubChem SID: 162029265
• PubChem CID: 44119224

CALCULATED PROPERTIES

• Acid pKa: 12.404155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85394937
• LogD (pH = 7.4): 0.8539509
• Log P: 0.8539552
• Molar Refractivity: 46.4759 cm^3
• Polarizability: 18.391235 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%