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

• ChemBase ID: 236570
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n1c(noc1c1ccc(C(=O)OC)cc1)C1CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1onc(n1)C1CC1
• InChI: InChI=1S/C13H12N2O3/c1-17-13(16)10-6-4-9(5-7-10)12-14-11(15-18-12)8-2-3-8/h4-8H,2-3H2,1H3
• InChIKey: HKVSCLALMNQAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196605
• PubChem SID: 164292480
• PubChem CID: 71755737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1276455
• LogD (pH = 7.4): 3.1276457
• Log P: 3.1276457
• Molar Refractivity: 75.8246 cm^3
• Polarizability: 24.875128 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.281

Product Information

• Purity: 95%