2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide

• ChemBase ID: 252067
• Molecular Formular: C15H18ClNO3
• Molecular Mass: 295.76132
• Monoisotopic Mass: 295.09752112
• SMILES: C1(NC(=O)CCl)(c2cc3c(OCCO3)cc2)CCCC1
• Canonical SMILES: ClCC(=O)NC1(CCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H18ClNO3/c16-10-14(18)17-15(5-1-2-6-15)11-3-4-12-13(9-11)20-8-7-19-12/h3-4,9H,1-2,5-8,10H2,(H,17,18)
• InChIKey: IWGQITPDBXONGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
• Synonyms: 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide

Database IDs

• MDL Number: MFCD09802017
• PubChem SID: 164307977
• PubChem CID: 25323326

CALCULATED PROPERTIES

• Acid pKa: 10.982351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2468066
• LogD (pH = 7.4): 2.2467072
• Log P: 2.2468078
• Molar Refractivity: 75.9886 cm^3
• Polarizability: 29.862755 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.949

Product Information

• Purity: 95%