2-(2H-1,3-benzodioxol-5-yl)pyrrolidine

• ChemBase ID: 269988
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c12cc(C3NCCC3)ccc1OCO2
• Canonical SMILES: C1CNC(C1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H13NO2/c1-2-9(12-5-1)8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9,12H,1-2,5,7H2
• InChIKey: RFDZPAOUCULWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)pyrrolidine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)pyrrolidine
• Synonyms: 2-(2H-1,3-benzodioxol-5-yl)pyrrolidine

Database IDs

• MDL Number: MFCD02663490
• PubChem SID: 164325898
• PubChem CID: 3967692

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6120577
• LogD (pH = 7.4): -1.1794256
• Log P: 1.6203927
• Molar Refractivity: 52.2841 cm^3
• Polarizability: 20.948786 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%