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

• ChemBase ID: 99914
• Molecular Formular: C8H6FIN2
• Molecular Mass: 276.0495132
• Monoisotopic Mass: 275.95597442
• SMILES: n1c(c2cc(ccc2n1C)F)I
• Canonical SMILES: Fc1ccc2c(c1)c(I)nn2C
• InChI: InChI=1S/C8H6FIN2/c1-12-7-3-2-5(9)4-6(7)8(10)11-12/h2-4H,1H3
• InChIKey: KUIFBOPEQAMZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-iodo-1-methyl-1H-indazole
• IUPAC Traditional name: 5-fluoro-3-iodo-1-methylindazole
• Synonyms: 5-Fluoro-3-iodo-1-methyl-1H-indazole

Database IDs

• CAS Number: 1060817-10-8
• MDL Number: MFCD11053924
• PubChem SID: 162086160
• PubChem CID: 28064804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5242171
• LogD (pH = 7.4): 2.5242178
• Log P: 2.5242178
• Molar Refractivity: 64.5761 cm^3
• Polarizability: 21.359312 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold