2-(chloromethyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole

• ChemBase ID: 244680
• Molecular Formular: C13H10ClN3O2
• Molecular Mass: 275.6904
• Monoisotopic Mass: 275.04615426
• SMILES: c1(c2c(noc2C)c2ccccc2)nnc(o1)CCl
• Canonical SMILES: ClCc1nnc(o1)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C13H10ClN3O2/c1-8-11(13-16-15-10(7-14)18-13)12(17-19-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: LGQHRDLTGASXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
• Synonyms: 2-(chloromethyl)-5-(5-methyl-3-phenylisoxazol-4-yl)-1,3,4-oxadiazole

Database IDs

• CAS Number: 63002-59-5
• MDL Number: MFCD06655256
• PubChem SID: 164300590
• PubChem CID: 4961797

CALCULATED PROPERTIES

• Log P: 2.2370467
• Molar Refractivity: 82.635 cm^3
• Polarizability: 28.104591 Å^3
• Polar Surface Area: 64.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2370455
• LogD (pH = 7.4): 2.2370467

PROPERTIES

Physical Property

• Melting Point: 213 - 216°C
• Hydrophobicity(logP): 0.8

Product Information

• Purity: 95%