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

• ChemBase ID: 255394
• Molecular Formular: C14H13ClN4O3
• Molecular Mass: 320.73102
• Monoisotopic Mass: 320.06761798
• SMILES: c1(c(nc(o1)c1occc1)C#N)N1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1oc(nc1C#N)c1ccco1
• InChI: InChI=1S/C14H13ClN4O3/c15-8-12(20)18-3-5-19(6-4-18)14-10(9-16)17-13(22-14)11-2-1-7-21-11/h1-2,7H,3-6,8H2
• InChIKey: YINPRILNQVBYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971559
• PubChem SID: 164311304
• PubChem CID: 25658267

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0507932
• LogD (pH = 7.4): 1.0507932
• Log P: 1.0507932
• Molar Refractivity: 88.3659 cm^3
• Polarizability: 29.93703 Å^3
• Polar Surface Area: 86.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.282

Product Information

• Purity: 95%