4,6-difluoro-3-iodo-1H-indazole

• ChemBase ID: 806288
• Molecular Formular: C7H3F2IN2
• Molecular Mass: 280.0133964
• Monoisotopic Mass: 279.93090255
• SMILES: c1(n[nH]c2cc(cc(c12)F)F)I
• Canonical SMILES: Fc1cc(F)c2c(c1)[nH]nc2I
• InChI: InChI=1S/C7H3F2IN2/c8-3-1-4(9)6-5(2-3)11-12-7(6)10/h1-2H,(H,11,12)
• InChIKey: ZPAKVKWQWSWWDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-3-iodo-1H-indazole
• IUPAC Traditional name: 4,6-difluoro-3-iodo-1H-indazole
• Synonyms: 4,6-DIFLUORO-3-IODO-1H-INDAZOLE

Database IDs

• CAS Number: 887567-79-5

CALCULATED PROPERTIES

• Acid pKa: 10.535204
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.543239
• LogD (pH = 7.4): 2.5429335
• Log P: 2.5432436
• Molar Refractivity: 49.5765 cm^3
• Polarizability: 19.521753 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%