methyl 4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]butanoate

• ChemBase ID: 273078
• Molecular Formular: C8H11ClN2O3
• Molecular Mass: 218.63754
• Monoisotopic Mass: 218.0458199
• SMILES: n1c(noc1CCCC(=O)OC)CCl
• Canonical SMILES: COC(=O)CCCc1nc(no1)CCl
• InChI: InChI=1S/C8H11ClN2O3/c1-13-8(12)4-2-3-7-10-6(5-9)11-14-7/h2-5H2,1H3
• InChIKey: MVVGZRZYAFESEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]butanoate
• IUPAC Traditional name: methyl 4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]butanoate
• Synonyms: methyl 4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]butanoate

Database IDs

• MDL Number: MFCD18483255
• PubChem SID: 164328988
• PubChem CID: 52908249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3921795
• LogD (pH = 7.4): 1.3921795
• Log P: 1.3921795
• Molar Refractivity: 50.7558 cm^3
• Polarizability: 19.276329 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.342

Product Information

• Purity: 95%