3-iodo-5,6-dimethoxy-1H-indazole

• ChemBase ID: 803507
• Molecular Formular: C9H9IN2O2
• Molecular Mass: 304.08443
• Monoisotopic Mass: 303.97087554
• SMILES: c1(n[nH]c2cc(c(cc12)OC)OC)I
• Canonical SMILES: COc1cc2c(I)n[nH]c2cc1OC
• InChI: InChI=1S/C9H9IN2O2/c1-13-7-3-5-6(4-8(7)14-2)11-12-9(5)10/h3-4H,1-2H3,(H,11,12)
• InChIKey: GDKOKWILNDGZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5,6-dimethoxy-1H-indazole
• IUPAC Traditional name: 3-iodo-5,6-dimethoxy-1H-indazole
• Synonyms: 3-IODO-5,6-DIMETHOXY-1H-INDAZOLE

Database IDs

• CAS Number: 944904-29-4

CALCULATED PROPERTIES

• Acid pKa: 11.970942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9424953
• LogD (pH = 7.4): 1.9424858
• Log P: 1.9424973
• Molar Refractivity: 62.0701 cm^3
• Polarizability: 24.918186 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%