2-chloro-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 62508
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: C(=O)(N1CCN(C(=O)CCl)CC1)c1occc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C11H13ClN2O3/c12-8-10(15)13-3-5-14(6-4-13)11(16)9-2-1-7-17-9/h1-2,7H,3-6,8H2
• InChIKey: IQJDVCLXAFDOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
• Synonyms: 2-Chloro-1-[4-(furan-2-carbonyl)-piperazin-1-yl]-ethanone; 1-(chloroacetyl)-4-(2-furoyl)piperazine

Database IDs

• MDL Number: MFCD03970372
• PubChem SID: 162028247
• PubChem CID: 2404787

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.05715739
• LogD (pH = 7.4): -0.057157386
• Log P: -0.057157386
• Molar Refractivity: 62.3952 cm^3
• Polarizability: 23.544432 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.707

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%