4-(3-chloropropyl)-3-methyl-1,2-oxazole

• ChemBase ID: 164609
• Molecular Formular: C7H10ClNO
• Molecular Mass: 159.6134
• Monoisotopic Mass: 159.04509163
• SMILES: c1(conc1C)CCCCl
• Canonical SMILES: Cc1nocc1CCCCl
• InChI: InChI=1S/C7H10ClNO/c1-6-7(3-2-4-8)5-10-9-6/h5H,2-4H2,1H3
• InChIKey: YLFBGXHCBOBSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloropropyl)-3-methyl-1,2-oxazole
• IUPAC Traditional name: 4-(3-chloropropyl)-3-methyl-1,2-oxazole
• Synonyms: 5-(3-Chloropropyl)-3-methylisoxazole

Database IDs

• CAS Number: 130800-76-9
• PubChem SID: 162258744
• PubChem CID: 54514132

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7896255
• LogD (pH = 7.4): 1.7896333
• Log P: 1.7896334
• Molar Refractivity: 41.3144 cm^3
• Polarizability: 15.388771 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - C379765

Intermediate in the preparation of Picornavirus replication inhibitor.