2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine

• ChemBase ID: 116984
• Molecular Formular: C7H5ClN4O
• Molecular Mass: 196.5938
• Monoisotopic Mass: 196.01518848
• SMILES: c1(nc(on1)CCl)c1ncccn1
• Canonical SMILES: ClCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C7H5ClN4O/c8-4-5-11-7(12-13-5)6-9-2-1-3-10-6/h1-3H,4H2
• InChIKey: XCTINNFYFNYYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine
• IUPAC Traditional name: 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine
• Synonyms: 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine

Database IDs

• MDL Number: MFCD12093699
• PubChem SID: 162102265
• PubChem CID: 43622109

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7070146
• LogD (pH = 7.4): 1.7070146
• Log P: 1.7070146
• Molar Refractivity: 68.2183 cm^3
• Polarizability: 17.100492 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.156

Product Information

• Purity: 95+%