3-iodo-5-methyl-1H-indazole

• ChemBase ID: 78408
• Molecular Formular: C8H7IN2
• Molecular Mass: 258.05905
• Monoisotopic Mass: 257.96539623
• SMILES: [nH]1c2ccc(cc2c(n1)I)C
• Canonical SMILES: Cc1ccc2c(c1)c(I)n[nH]2
• InChI: InChI=1S/C8H7IN2/c1-5-2-3-7-6(4-5)8(9)11-10-7/h2-4H,1H3,(H,10,11)
• InChIKey: IZIWHSYVQDJETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-methyl-1H-indazole
• IUPAC Traditional name: 3-iodo-5-methyl-1H-indazole
• Synonyms: 3-Iodo-5-methyl-1H-indazole

Database IDs

• CAS Number: 885518-92-3
• MDL Number: MFCD20502627
• PubChem SID: 162043175
• PubChem CID: 20784810

CALCULATED PROPERTIES

• Acid pKa: 10.981682
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7712586
• LogD (pH = 7.4): 2.77115
• Log P: 2.7712612
• Molar Refractivity: 54.1849 cm^3
• Polarizability: 21.539698 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 98%