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

• ChemBase ID: 254960
• Molecular Formular: C11H15ClN4O
• Molecular Mass: 254.716
• Monoisotopic Mass: 254.0934388
• SMILES: c1(N2CCN(C(=O)CCCl)CC2)ncccn1
• Canonical SMILES: ClCCC(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C11H15ClN4O/c12-3-2-10(17)15-6-8-16(9-7-15)11-13-4-1-5-14-11/h1,4-5H,2-3,6-9H2
• InChIKey: LXVVGNKCZACLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-chloro-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 2-[4-(3-chloropropanoyl)piperazin-1-yl]pyrimidine

Database IDs

• MDL Number: MFCD03393038
• PubChem SID: 164310870
• PubChem CID: 3681050

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.68490905
• Log P: 0.6849358
• Molar Refractivity: 66.8708 cm^3
• Polarizability: 24.934277 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6828162

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.994

Product Information

• Purity: 95%