2-(dimethyl-1,2-oxazol-4-yl)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 267191
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1(CC(=O)N2CCNCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCNCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C11H17N3O2/c1-8-10(9(2)16-13-8)7-11(15)14-5-3-12-4-6-14/h12H,3-7H2,1-2H3
• InChIKey: VQQYYNOXNWWMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-1-(piperazin-1-yl)ethanone
• Synonyms: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(piperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD08444711
• PubChem SID: 164323101
• PubChem CID: 16228155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8639762
• LogD (pH = 7.4): -1.1498784
• Log P: -0.58904785
• Molar Refractivity: 60.9198 cm^3
• Polarizability: 22.923304 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.352

Product Information

• Purity: 95%