1-(3-methylbenzoyl)piperazine

• ChemBase ID: 50268
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(N1CCNCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C12H16N2O/c1-10-3-2-4-11(9-10)12(15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3
• InChIKey: YHGUVIUZDTUVKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbenzoyl)piperazine
• IUPAC Traditional name: 1-(3-methylbenzoyl)piperazine
• Synonyms: (3-Methylphenyl)(1-piperazinyl)methanone

Database IDs

• CAS Number: 100939-91-1
• MDL Number: MFCD04116565
• PubChem SID: 162055031
• PubChem CID: 2760448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0252801
• LogD (pH = 7.4): 0.68861014
• Log P: 1.2487313
• Molar Refractivity: 60.7264 cm^3
• Polarizability: 23.087029 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false