2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 238768
• Molecular Formular: C15H17ClN2O4
• Molecular Mass: 324.75948
• Monoisotopic Mass: 324.08768471
• SMILES: C1(C(=O)N2CCN(C(=O)CCl)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C15H17ClN2O4/c16-9-14(19)17-5-7-18(8-6-17)15(20)13-10-21-11-3-1-2-4-12(11)22-13/h1-4,13H,5-10H2
• InChIKey: UIOJKPXZYNONIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazine

Database IDs

• MDL Number: MFCD06655173
• PubChem SID: 164294678
• PubChem CID: 3386403

CALCULATED PROPERTIES

• Acid pKa: 12.670159
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42808515
• LogD (pH = 7.4): 0.42808285
• Log P: 0.42808518
• Molar Refractivity: 79.5354 cm^3
• Polarizability: 31.151215 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.647

Product Information

• Purity: 95%