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

• ChemBase ID: 273053
• Molecular Formular: C7H9ClN2O3
• Molecular Mass: 204.61096
• Monoisotopic Mass: 204.03016984
• SMILES: n1c(noc1CCC(=O)OC)CCl
• Canonical SMILES: COC(=O)CCc1nc(no1)CCl
• InChI: InChI=1S/C7H9ClN2O3/c1-12-7(11)3-2-6-9-5(4-8)10-13-6/h2-4H2,1H3
• InChIKey: RFLDKZVWVQBDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483251
• PubChem SID: 164328963
• PubChem CID: 22343018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97194034
• LogD (pH = 7.4): 0.97194034
• Log P: 0.97194034
• Molar Refractivity: 46.1548 cm^3
• Polarizability: 17.470573 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.037

Product Information

• Purity: 95%