1-(3-methoxybenzoyl)piperazine hydrochloride

• ChemBase ID: 254716
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(N1CCNCC1)c1cc(OC)ccc1.Cl
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-16-11-4-2-3-10(9-11)12(15)14-7-5-13-6-8-14;/h2-4,9,13H,5-8H2,1H3;1H
• InChIKey: VRJWRZINTYXALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3-methoxybenzoyl)piperazine hydrochloride
• Synonyms: 1-(3-methoxybenzoyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD09863349
• PubChem SID: 164310626
• PubChem CID: 13599015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6963727
• LogD (pH = 7.4): 0.01751751
• Log P: 0.5776386
• Molar Refractivity: 62.1484 cm^3
• Polarizability: 23.841887 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%