5-(3-iodopropyl)-3-methyl-1,2-oxazole

• ChemBase ID: 116467
• Molecular Formular: C7H10INO
• Molecular Mass: 251.06487
• Monoisotopic Mass: 250.98071195
• SMILES: n1oc(cc1C)CCCI
• Canonical SMILES: Cc1cc(on1)CCCI
• InChI: InChI=1S/C7H10INO/c1-6-5-7(10-9-6)3-2-4-8/h5H,2-4H2,1H3
• InChIKey: YQCIGBOHIDLZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-iodopropyl)-3-methyl-1,2-oxazole
• IUPAC Traditional name: 5-(3-iodopropyl)-3-methyl-1,2-oxazole
• Synonyms: 5-(3-Iodopropyl)-3-methylisoxazole

Database IDs

• MDL Number: MFCD16653019
• PubChem SID: 162101558
• PubChem CID: 20064108

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1694388
• LogD (pH = 7.4): 2.1694992
• Log P: 2.1695
• Molar Refractivity: 49.5781 cm^3
• Polarizability: 18.672602 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.527

Product Information

• Purity: 95+%