1-(2-methoxyphenyl)piperazin-2-one

• ChemBase ID: 17429
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(N2C(=O)CNCC2)c(cccc1)OC
• Canonical SMILES: COc1ccccc1N1CCNCC1=O
• InChI: InChI=1S/C11H14N2O2/c1-15-10-5-3-2-4-9(10)13-7-6-12-8-11(13)14/h2-5,12H,6-8H2,1H3
• InChIKey: XSEMUGGRCPEKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)piperazin-2-one
• Synonyms: 1-(2-Methoxy-phenyl)-piperazin-2-one

Database IDs

• CAS Number: 95520-94-8
• MDL Number: MFCD06803988
• PubChem SID: 160980736
• PubChem CID: 3161844

CALCULATED PROPERTIES

• Acid pKa: 17.580269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9368465
• LogD (pH = 7.4): 0.18077224
• Log P: 0.2542766
• Molar Refractivity: 56.6654 cm^3
• Polarizability: 22.207462 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%