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

• ChemBase ID: 58061
• Molecular Formular: C10H13ClN4O
• Molecular Mass: 240.68942
• Monoisotopic Mass: 240.07778874
• SMILES: c1(N2CCN(C(=O)CCl)CC2)ncccn1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C10H13ClN4O/c11-8-9(16)14-4-6-15(7-5-14)10-12-2-1-3-13-10/h1-3H,4-8H2
• InChIKey: QOSZOMQTJFDQSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-[4-(Chloroacetyl)piperazin-1-yl]pyrimidine; 2-Chloro-1-(4-pyrimidin-2-yl-piperazin-1-yl)-ethanone

Database IDs

• MDL Number: MFCD00860990
• PubChem SID: 162062824
• PubChem CID: 4149207

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44580355
• LogD (pH = 7.4): 0.4478963
• Log P: 0.44792306
• Molar Refractivity: 62.1714 cm^3
• Polarizability: 23.110302 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Partition Coefficient: -0.662
• Hydrophobicity(logP): -0.973

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%