2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 48364
• Molecular Formular: C10H15ClN4O
• Molecular Mass: 242.7053
• Monoisotopic Mass: 242.0934388
• SMILES: c1(N2CCN(CC2)CCO)cc(ncn1)Cl
• Canonical SMILES: OCCN1CCN(CC1)c1ncnc(c1)Cl
• InChI: InChI=1S/C10H15ClN4O/c11-9-7-10(13-8-12-9)15-3-1-14(2-4-15)5-6-16/h7-8,16H,1-6H2
• InChIKey: GWLPIJNIFCQNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(6-Chloro-4-pyrimidinyl)-1-piperazinyl]-1-ethanol

Database IDs

• MDL Number: MFCD13561828
• PubChem SID: 162053127
• PubChem CID: 53408923

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.84579784
• LogD (pH = 7.4): 0.5660044
• Log P: 0.7334763
• Molar Refractivity: 65.6729 cm^3
• Polarizability: 24.125584 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false