3-iodo-5-methoxy-1H-indazole

• ChemBase ID: 806287
• Molecular Formular: C8H7IN2O
• Molecular Mass: 274.05845
• Monoisotopic Mass: 273.96031085
• SMILES: c1(n[nH]c2ccc(cc12)OC)I
• Canonical SMILES: COc1cc2c(I)n[nH]c2cc1
• InChI: InChI=1S/C8H7IN2O/c1-12-5-2-3-7-6(4-5)8(9)11-10-7/h2-4H,1H3,(H,10,11)
• InChIKey: QLWRATLJRVZESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-methoxy-1H-indazole
• IUPAC Traditional name: 3-iodo-5-methoxy-1H-indazole
• Synonyms: 3-IODO-5-METHOXY (1H)INDAZOLE

Database IDs

• CAS Number: 290367-99-6

CALCULATED PROPERTIES

• Acid pKa: 11.084195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.100166
• LogD (pH = 7.4): 2.100081
• Log P: 2.1001685
• Molar Refractivity: 55.6069 cm^3
• Polarizability: 22.35599 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%