3-[(2H-1,3-benzodioxol-5-yl)methyl]piperidine

• ChemBase ID: 811282
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1CCNCC1Cc1cc2c(OCO2)cc1
• Canonical SMILES: C1CCC(CN1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H17NO2/c1-2-11(8-14-5-1)6-10-3-4-12-13(7-10)16-9-15-12/h3-4,7,11,14H,1-2,5-6,8-9H2
• InChIKey: JGIVRLDNRBEOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2H-1,3-benzodioxol-5-yl)methyl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)piperidine
• Synonyms: 3-BENZO[1,3]DIOXOL-5-YLMETHYL-PIPERIDINE

Database IDs

• CAS Number: 955314-95-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.00369
• LogD (pH = 7.4): -0.45585212
• Log P: 2.2240665
• Molar Refractivity: 61.7699 cm^3
• Polarizability: 24.55873 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%