2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine

• ChemBase ID: 269290
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(c2c(OCCO2)ccc1)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1cccc2c1OCCO2
• InChI: InChI=1S/C12H15NO2/c1-3-9(10-4-2-6-13-10)12-11(5-1)14-7-8-15-12/h1,3,5,10,13H,2,4,6-8H2
• InChIKey: KWCSDLHWGQZNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine

Database IDs

• MDL Number: MFCD12090246
• PubChem SID: 164325200
• PubChem CID: 43614605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7024359
• LogD (pH = 7.4): -0.91712266
• Log P: 1.5102917
• Molar Refractivity: 57.4746 cm^3
• Polarizability: 22.793194 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.858

Product Information

• Purity: 95%