1-(2,3-dimethoxybenzoyl)piperazine hydrochloride

• ChemBase ID: 264622
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: c1(C(=O)N2CCNCC2)c(c(OC)ccc1)OC.Cl
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C13H18N2O3.ClH/c1-17-11-5-3-4-10(12(11)18-2)13(16)15-8-6-14-7-9-15;/h3-5,14H,6-9H2,1-2H3;1H
• InChIKey: JSUVLJZEBFRDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethoxybenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2,3-dimethoxybenzoyl)piperazine hydrochloride
• Synonyms: 1-[(2,3-dimethoxyphenyl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD14705611
• PubChem SID: 164320532
• PubChem CID: 47002246

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8540431
• LogD (pH = 7.4): -0.14015304
• Log P: 0.41996735
• Molar Refractivity: 68.6116 cm^3
• Polarizability: 26.376446 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.656

Product Information

• Purity: 95%