2-chloro-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 246803
• Molecular Formular: C15H18ClNO3
• Molecular Mass: 295.76132
• Monoisotopic Mass: 295.09752112
• SMILES: N1(C(c2cc3c(OCCCO3)cc2)CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCC1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C15H18ClNO3/c16-10-15(18)17-6-1-3-12(17)11-4-5-13-14(9-11)20-8-2-7-19-13/h4-5,9,12H,1-3,6-8,10H2
• InChIKey: FDEJYVYKKSGDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

Database IDs

• MDL Number: MFCD06655353
• PubChem SID: 164302713
• PubChem CID: 4961974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7175375
• LogD (pH = 7.4): 1.7175375
• Log P: 1.7175375
• Molar Refractivity: 76.6591 cm^3
• Polarizability: 29.863382 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%