2-chloro-1-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 260555
• Molecular Formular: C12H18ClN3O2
• Molecular Mass: 271.74322
• Monoisotopic Mass: 271.10875451
• SMILES: c1(c(onc1C)C)CN1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C12H18ClN3O2/c1-9-11(10(2)18-14-9)8-15-3-5-16(6-4-15)12(17)7-13/h3-8H2,1-2H3
• InChIKey: QYLJJHSDFOUVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}ethanone
• Synonyms: 2-chloro-1-{4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}ethan-1-one

Database IDs

• MDL Number: MFCD17167090
• PubChem SID: 164316465
• PubChem CID: 50987773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2898209
• LogD (pH = 7.4): 0.2093616
• Log P: 0.2214772
• Molar Refractivity: 70.8584 cm^3
• Polarizability: 26.632078 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.5

Product Information

• Purity: 95%