2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 240975
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: N1(C(c2cc3c(OCCO3)cc2)CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCC1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H16ClNO3/c15-9-14(17)16-5-1-2-11(16)10-3-4-12-13(8-10)19-7-6-18-12/h3-4,8,11H,1-2,5-7,9H2
• InChIKey: RIZYPZARPUANTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine

Database IDs

• MDL Number: MFCD06363480
• PubChem SID: 164296885
• PubChem CID: 4961580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6575778
• LogD (pH = 7.4): 1.6575778
• Log P: 1.6575778
• Molar Refractivity: 71.7937 cm^3
• Polarizability: 28.031713 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 169°C
• Hydrophobicity(logP): 1.517

Product Information

• Purity: 95%