2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

• ChemBase ID: 50917
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c12cc(C3NCCC3)ccc1OCCCO2
• Canonical SMILES: C1COc2c(OC1)cc(cc2)C1CCCN1
• InChI: InChI=1S/C13H17NO2/c1-3-11(14-6-1)10-4-5-12-13(9-10)16-8-2-7-15-12/h4-5,9,11,14H,1-3,6-8H2
• InChIKey: SNPSPEIXROBWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
• Synonyms: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine; 2-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-pyrrolidine

Database IDs

• MDL Number: MFCD06385600
• PubChem SID: 162055680
• PubChem CID: 2998792

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6628458
• LogD (pH = 7.4): -1.2489182
• Log P: 1.5702515
• Molar Refractivity: 62.34 cm^3
• Polarizability: 24.63541 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.017

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%