4-{[3-(chloromethyl)-1,2-oxazol-5-yl]methyl}morpholine

• ChemBase ID: 89053
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: o1nc(cc1CN1CCOCC1)CCl
• Canonical SMILES: ClCc1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C9H13ClN2O2/c10-6-8-5-9(14-11-8)7-12-1-3-13-4-2-12/h5H,1-4,6-7H2
• InChIKey: FZRKHZMWHFBKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(chloromethyl)-1,2-oxazol-5-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-(chloromethyl)-1,2-oxazol-5-yl]methyl}morpholine
• Synonyms: 4-{[3-(Chloromethyl)isoxazol-5-yl]methyl}morpholine; 3-(Chloromethyl)-5-[(morpholin-4-yl)methyl]isoxazole; 4-{[3-(chloromethyl)isoxazol-5-yl]methyl}morpholine

Database IDs

• CAS Number: 953408-97-4
• MDL Number: MFCD11841078
• PubChem SID: 162075939
• PubChem CID: 43811054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46466556
• LogD (pH = 7.4): 0.64651316
• Log P: 0.6494026
• Molar Refractivity: 54.3394 cm^3
• Polarizability: 20.747074 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: Tech