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

• ChemBase ID: 250418
• Molecular Formular: C10H14Cl2N4O
• Molecular Mass: 277.15036
• Monoisotopic Mass: 276.05446645
• SMILES: c1(N2CCN(C(=O)CCl)CC2)ncccn1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ncccn1.Cl
• InChI: InChI=1S/C10H13ClN4O.ClH/c11-8-9(16)14-4-6-15(7-5-14)10-12-2-1-3-13-10;/h1-3H,4-8H2;1H
• InChIKey: KKZDCMANXIQYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07346348
• PubChem SID: 164306328
• PubChem CID: 16255480

CALCULATED PROPERTIES

• 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
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44580355
• LogD (pH = 7.4): 0.4478963
• Log P: 0.44792306

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): -0.973

Product Information

• Purity: 95%
• Salt Data: HCl