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

• ChemBase ID: 253902
• Molecular Formular: C11H15ClN4O
• Molecular Mass: 254.716
• Monoisotopic Mass: 254.0934388
• SMILES: c1(N2CCN(C(=O)C(Cl)C)CC2)ncccn1
• Canonical SMILES: CC(C(=O)N1CCN(CC1)c1ncccn1)Cl
• InChI: InChI=1S/C11H15ClN4O/c1-9(12)10(17)15-5-7-16(8-6-15)11-13-3-2-4-14-11/h2-4,9H,5-8H2,1H3
• InChIKey: GVEMJAWJIRQBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 2-chloro-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one

Database IDs

• MDL Number: MFCD09946025
• PubChem SID: 164309812
• PubChem CID: 24706536

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0145677
• LogD (pH = 7.4): 1.0166606
• Log P: 1.0166873
• Molar Refractivity: 66.6653 cm^3
• Polarizability: 24.937746 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): -0.444

Product Information

• Purity: 95%