1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 306766
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(C(=O)CNCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCNCC1=O
• InChI: InChI=1S/C11H14N2O2/c1-15-10-4-2-3-9(7-10)13-6-5-12-8-11(13)14/h2-4,7,12H,5-6,8H2,1H3
• InChIKey: WCEDGEVVWJYROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 1-(3-methoxyphenyl)piperazin-2-one

Database IDs

• CAS Number: 215649-80-2
• MDL Number: MFCD07373439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9608675
• LogD (pH = 7.4): 0.17664558
• Log P: 0.2542766
• Molar Refractivity: 56.6654 cm^3
• Polarizability: 22.206104 Å^3
• Polar Surface Area: 41.57 Å^2
• Acid pKa: 17.62242
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%