1-(3,5-dimethoxybenzoyl)piperazine hydrochloride

• ChemBase ID: 255389
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)N1CCNCC1.Cl
• Canonical SMILES: COc1cc(cc(c1)OC)C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C13H18N2O3.ClH/c1-17-11-7-10(8-12(9-11)18-2)13(16)15-5-3-14-4-6-15;/h7-9,14H,3-6H2,1-2H3;1H
• InChIKey: XHLQLNHOTLGZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxybenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3,5-dimethoxybenzoyl)piperazine hydrochloride
• Synonyms: 1-(3,5-dimethoxybenzoyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD09971557
• PubChem SID: 164311299
• PubChem CID: 19841206

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.854044
• LogD (pH = 7.4): -0.14015375
• Log P: 0.41996735
• Molar Refractivity: 68.6116 cm^3
• Polarizability: 26.372936 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.006

Product Information

• Purity: 95%