2-(chloromethyl)-5-cyclopropyl-1,3,4-oxadiazole

• ChemBase ID: 262692
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1(nnc(o1)CCl)C1CC1
• Canonical SMILES: ClCc1nnc(o1)C1CC1
• InChI: InChI=1S/C6H7ClN2O/c7-3-5-8-9-6(10-5)4-1-2-4/h4H,1-3H2
• InChIKey: GVBNJABCKFDKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-cyclopropyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-cyclopropyl-1,3,4-oxadiazole
• Synonyms: 2-(chloromethyl)-5-cyclopropyl-1,3,4-oxadiazole

Database IDs

• CAS Number: 915924-77-5
• MDL Number: MFCD08059938
• PubChem SID: 164318602
• PubChem CID: 28063957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.517955
• LogD (pH = 7.4): 0.517955
• Log P: 0.517955
• Molar Refractivity: 38.0174 cm^3
• Polarizability: 13.951497 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.131

Product Information

• Purity: 95%; 98%