5-iodo-1-(oxan-2-yl)-1H-pyrazole

• ChemBase ID: 291528
• Molecular Formular: C8H11IN2O
• Molecular Mass: 278.09021
• Monoisotopic Mass: 277.99161098
• SMILES: Ic1ccnn1C1CCCCO1
• Canonical SMILES: Ic1ccnn1C1CCCCO1
• InChI: InChI=1S/C8H11IN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2
• InChIKey: FMLVAXQYSRRRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1-(oxan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 5-iodo-1-(oxan-2-yl)pyrazole
• Synonyms: 5-Iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 1311197-82-6
• MDL Number: MFCD19237232
• PubChem SID: 180677059
• PubChem CID: 54759103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0903268
• LogD (pH = 7.4): 2.0903528
• Log P: 2.0903533
• Molar Refractivity: 64.6563 cm^3
• Polarizability: 21.646393 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%