5-(2H-1,3-benzodioxol-5-yl)-3-(chloromethyl)-1,2-oxazole

• ChemBase ID: 115257
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1(cc(no1)CCl)c1cc2c(OCO2)cc1
• Canonical SMILES: ClCc1noc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H8ClNO3/c12-5-8-4-10(16-13-8)7-1-2-9-11(3-7)15-6-14-9/h1-4H,5-6H2
• InChIKey: NFTRXUPBQLRUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-3-(chloromethyl)-1,2-oxazole
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-3-(chloromethyl)-1,2-oxazole
• Synonyms: 5-(1,3-benzodioxol-5-yl)-3-(chloromethyl)isoxazole

Database IDs

• MDL Number: MFCD11986428
• PubChem SID: 162100001
• PubChem CID: 33676725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1969647
• LogD (pH = 7.4): 2.1969652
• Log P: 2.1969652
• Molar Refractivity: 57.6253 cm^3
• Polarizability: 23.41293 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.766

Product Information

• Purity: 95%