1-(2-methoxybenzoyl)piperazine

• ChemBase ID: 77095
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1CCN(CC1)C(=O)c1ccccc1OC
• Canonical SMILES: COc1ccccc1C(=O)N1CCNCC1
• InChI: InChI=1S/C12H16N2O2/c1-16-11-5-3-2-4-10(11)12(15)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
• InChIKey: QCEOIWAYVGFLBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzoyl)piperazine
• IUPAC Traditional name: 1-(2-methoxybenzoyl)piperazine
• Synonyms: (2-Methoxyphenyl)piperazin-1-ylmethanone; 1-(2-Methoxybenzoyl)piperazine

Database IDs

• CAS Number: 100939-88-6
• MDL Number: MFCD02256018
• PubChem SID: 162041969
• PubChem CID: 796570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6963718
• LogD (pH = 7.4): 0.017518234
• Log P: 0.5776386
• Molar Refractivity: 62.1484 cm^3
• Polarizability: 23.843956 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%