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

• ChemBase ID: 279653
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C12H19N3O2/c1-9-11(10(2)17-14-9)3-4-12(16)15-7-5-13-6-8-15/h13H,3-8H2,1-2H3
• InChIKey: NIMHGHQOIMIEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-1-(piperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-1-(piperazin-1-yl)propan-1-one
• Synonyms: 1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]piperazine

Database IDs

• MDL Number: MFCD08444710
• PubChem SID: 164335563
• PubChem CID: 16228154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.419428
• LogD (pH = 7.4): -0.70532113
• Log P: -0.14447919
• Molar Refractivity: 65.5208 cm^3
• Polarizability: 24.75715 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.543

Product Information

• Purity: 95%