methyl 1-benzylpiperazine-2-carboxylate hydrochloride

• ChemBase ID: 805362
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: Cl.C1(CNCCN1Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1CNCCN1Cc1ccccc1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-17-13(16)12-9-14-7-8-15(12)10-11-5-3-2-4-6-11;/h2-6,12,14H,7-10H2,1H3;1H
• InChIKey: SCFMFTHXAGYBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzylpiperazine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-benzylpiperazine-2-carboxylate hydrochloride
• Synonyms: 1-BENZYL-PIPERAZINE-2-CARBOXYLIC ACID METHYL ESTER HYDROCHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3232986
• LogD (pH = 7.4): 0.4116124
• Log P: 1.2145479
• Molar Refractivity: 65.9551 cm^3
• Polarizability: 26.304533 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%