1-(1H-indazol-5-yl)ethan-1-one

• ChemBase ID: 64699
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(ccc2[nH]ncc2c1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C9H8N2O/c1-6(12)7-2-3-9-8(4-7)5-10-11-9/h2-5H,1H3,(H,10,11)
• InChIKey: WYLOAPVBIBQLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(1H-indazol-5-yl)ethanone
• Synonyms: 1-(1H-Indazol-5-yl)ethan-1-one; 5-Acetyl-1H-indazole; 1-(1H-Indazol-5-yl)ethanone

Database IDs

• CAS Number: 1001906-63-3; 1159511-21-3
• MDL Number: MFCD11869763
• PubChem SID: 162030438
• PubChem CID: 39103988

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.85394496
• LogD (pH = 7.4): 0.8539542
• Log P: 0.8539552
• Molar Refractivity: 46.4759 cm^3
• Polarizability: 18.386307 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.080188
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%