3-iodo-6-methyl-1H-indazole

• ChemBase ID: 90449
• Molecular Formular: C8H7IN2
• Molecular Mass: 258.05905
• Monoisotopic Mass: 257.96539623
• SMILES: [nH]1c2cc(ccc2c(n1)I)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]nc2I
• InChI: InChI=1S/C8H7IN2/c1-5-2-3-6-7(4-5)10-11-8(6)9/h2-4H,1H3,(H,10,11)
• InChIKey: LCBIAXZUZKSIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-6-methyl-1H-indazole
• IUPAC Traditional name: 3-iodo-6-methyl-1H-indazole
• Synonyms: 3-Iodo-6-methyl-1H-indazole

Database IDs

• CAS Number: 885518-96-7
• MDL Number: MFCD07781627
• PubChem SID: 162077257
• PubChem CID: 20778080

CALCULATED PROPERTIES

• Acid pKa: 11.435156
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7712598
• LogD (pH = 7.4): 2.771222
• Log P: 2.7712612
• Molar Refractivity: 54.1849 cm^3
• Polarizability: 21.539371 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%