4-[(2H-1,3-benzodioxol-5-yl)methyl]piperidine

• ChemBase ID: 812477
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1(CCNCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: N1CCC(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H17NO2/c1-2-12-13(16-9-15-12)8-11(1)7-10-3-5-14-6-4-10/h1-2,8,10,14H,3-7,9H2
• InChIKey: MMVHCQZLXBLDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2H-1,3-benzodioxol-5-yl)methyl]piperidine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-ylmethyl)piperidine
• Synonyms: 4-BENZO[1,3]DIOXOL-5-YLMETHYL-PIPERIDINE

Database IDs

• CAS Number: 76672-65-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0854534
• LogD (pH = 7.4): -0.6285435
• Log P: 2.146113
• Molar Refractivity: 61.8469 cm^3
• Polarizability: 24.55879 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%