1-(5-iodo-2H-indazol-2-yl)ethan-1-one

• ChemBase ID: 101690
• Molecular Formular: C9H7IN2O
• Molecular Mass: 286.06915
• Monoisotopic Mass: 285.96031085
• SMILES: n1(nc2c(c1)cc(cc2)I)C(=O)C
• Canonical SMILES: Ic1ccc2c(c1)cn(n2)C(=O)C
• InChI: InChI=1S/C9H7IN2O/c1-6(13)12-5-7-4-8(10)2-3-9(7)11-12/h2-5H,1H3
• InChIKey: JXZRYFOLDPVLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-iodo-2H-indazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-iodoindazol-2-yl)ethanone
• Synonyms: 2-acetyl-5-iodo-2H-indazole

Database IDs

• CAS Number: 1174064-60-8
• MDL Number: MFCD11520128
• PubChem SID: 162087139
• PubChem CID: 45594316

CALCULATED PROPERTIES

• Acid pKa: 19.059492
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9015105
• LogD (pH = 7.4): 1.9015105
• Log P: 1.9015105
• Molar Refractivity: 58.4564 cm^3
• Polarizability: 23.486023 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%