5-(chloromethyl)-3-[4-(propan-2-yl)phenyl]-1,2,4-oxadiazole

• ChemBase ID: 247141
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: n1c(noc1CCl)c1ccc(cc1)C(C)C
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C12H13ClN2O/c1-8(2)9-3-5-10(6-4-9)12-14-11(7-13)16-15-12/h3-6,8H,7H2,1-2H3
• InChIKey: DJXRLUNPDLKRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-[4-(propan-2-yl)phenyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(4-isopropylphenyl)-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-(4-isopropylphenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD06655391
• PubChem SID: 164303051
• PubChem CID: 4962009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1621366
• LogD (pH = 7.4): 4.1621366
• Log P: 4.1621366
• Molar Refractivity: 75.4699 cm^3
• Polarizability: 24.81999 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 3.581

Product Information

• Purity: 95%