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

• ChemBase ID: 240424
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: n1c(noc1CCCC(=O)OC)C
• Canonical SMILES: COC(=O)CCCc1onc(n1)C
• InChI: InChI=1S/C8H12N2O3/c1-6-9-7(13-10-6)4-3-5-8(11)12-2/h3-5H2,1-2H3
• InChIKey: NPGCTGVUEYGACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392138
• PubChem SID: 164296334
• PubChem CID: 71756547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8149989
• LogD (pH = 7.4): 0.814999
• Log P: 0.814999
• Molar Refractivity: 46.0026 cm^3
• Polarizability: 17.2846 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.049

Product Information

• Purity: 95%