5-[4-(2-chloroacetyl)piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

• ChemBase ID: 255733
• Molecular Formular: C11H13ClN4O2
• Molecular Mass: 268.69952
• Monoisotopic Mass: 268.07270336
• SMILES: c1(c(oc(n1)C)N1CCN(C(=O)CCl)CC1)C#N
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1oc(nc1C#N)C
• InChI: InChI=1S/C11H13ClN4O2/c1-8-14-9(7-13)11(18-8)16-4-2-15(3-5-16)10(17)6-12/h2-6H2,1H3
• InChIKey: KMZAIUJDKHUTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-chloroacetyl)piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-[4-(2-chloroacetyl)piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
• Synonyms: 5-[4-(chloroacetyl)piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

Database IDs

• MDL Number: MFCD09971671
• PubChem SID: 164311643
• PubChem CID: 25625460

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.088841036
• LogD (pH = 7.4): 0.088841036
• Log P: 0.088841036
• Molar Refractivity: 65.3141 cm^3
• Polarizability: 24.57422 Å^3
• Polar Surface Area: 73.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.933

Product Information

• Purity: 95%