2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine

• ChemBase ID: 122385
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c12cc(C3NCCC3)ccc1OCCO2
• Canonical SMILES: C1CNC(C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H15NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h3-4,8,10,13H,1-2,5-7H2
• InChIKey: LSNPFVDQLTUQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
• Synonyms: 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidine; 2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine

Database IDs

• MDL Number: MFCD04966886
• PubChem SID: 162216738
• PubChem CID: 4368147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7227585
• LogD (pH = 7.4): -1.3074405
• Log P: 1.5102917
• Molar Refractivity: 57.4746 cm^3
• Polarizability: 22.792934 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.858

Product Information

• Purity: 95%