1-(2H-1,3-benzodioxole-5-carbonyl)piperazine

• ChemBase ID: 254300
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(=O)(N1CCNCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCNCC1
• InChI: InChI=1S/C12H14N2O3/c15-12(14-5-3-13-4-6-14)9-1-2-10-11(7-9)17-8-16-10/h1-2,7,13H,3-6,8H2
• InChIKey: DSEWOOAOXQETRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)piperazine

Database IDs

• MDL Number: MFCD08444696
• PubChem SID: 164310210
• PubChem CID: 13053541

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.915468
• LogD (pH = 7.4): -0.20157775
• Log P: 0.35854334
• Molar Refractivity: 61.4521 cm^3
• Polarizability: 23.81737 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.963

Product Information

• Purity: 95%