1-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-2-one hydrochloride

• ChemBase ID: 55142
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: C1CN(C(=O)CN1)Cc1cc2c(cc1)OCO2.Cl
• Canonical SMILES: O=C1CNCCN1Cc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C12H14N2O3.ClH/c15-12-6-13-3-4-14(12)7-9-1-2-10-11(5-9)17-8-16-10;/h1-2,5,13H,3-4,6-8H2;1H
• InChIKey: QEZAJGNSIPURSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-2-one hydrochloride
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-2-one hydrochloride
• Synonyms: 1-(1,3-Benzodioxol-5-ylmethyl)piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD13186170
• PubChem SID: 162059905
• PubChem CID: 56773485

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4529887
• LogD (pH = 7.4): -0.059004586
• Log P: 0.101696
• Molar Refractivity: 60.8041 cm^3
• Polarizability: 24.025494 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false