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

• ChemBase ID: 249330
• Molecular Formular: C15H19ClN2O3
• Molecular Mass: 310.77596
• Monoisotopic Mass: 310.10842016
• SMILES: N1(C(=O)CCl)CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H19ClN2O3/c16-10-15(19)18-5-3-17(4-6-18)11-12-1-2-13-14(9-12)21-8-7-20-13/h1-2,9H,3-8,10-11H2
• InChIKey: PTZPMYNSAPNERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655713
• PubChem SID: 164305240
• PubChem CID: 4962285

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5617056
• LogD (pH = 7.4): 1.0283154
• Log P: 1.0391328
• Molar Refractivity: 80.6326 cm^3
• Polarizability: 31.393204 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.007

Product Information

• Purity: 95%