benzyl 2,6-dimethylpiperazine-1-carboxylate hydrochloride

• ChemBase ID: 273515
• Molecular Formular: C14H21ClN2O2
• Molecular Mass: 284.78174
• Monoisotopic Mass: 284.1291556
• SMILES: N1(C(=O)OCc2ccccc2)C(CNCC1C)C.Cl
• Canonical SMILES: CC1CNCC(N1C(=O)OCc1ccccc1)C.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c1-11-8-15-9-12(2)16(11)14(17)18-10-13-6-4-3-5-7-13;/h3-7,11-12,15H,8-10H2,1-2H3;1H
• InChIKey: ZWEQLMSZRJPXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2,6-dimethylpiperazine-1-carboxylate hydrochloride
• IUPAC Traditional name: benzyl 2,6-dimethylpiperazine-1-carboxylate hydrochloride
• Synonyms: benzyl 2,6-dimethylpiperazine-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD08437658
• PubChem SID: 164329425
• PubChem CID: 22219855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4360564
• LogD (pH = 7.4): 1.29832
• Log P: 2.0580497
• Molar Refractivity: 70.0885 cm^3
• Polarizability: 27.752748 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.529

Product Information

• Purity: 95%