4-[3-chloro-4-(1-hydroxyethyl)phenyl]piperazin-2-one

• ChemBase ID: 238328
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: N1(c2cc(c(cc2)C(O)C)Cl)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(c(c1)Cl)C(O)C
• InChI: InChI=1S/C12H15ClN2O2/c1-8(16)10-3-2-9(6-11(10)13)15-5-4-14-12(17)7-15/h2-3,6,8,16H,4-5,7H2,1H3,(H,14,17)
• InChIKey: YCXUOJGDIDJRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-chloro-4-(1-hydroxyethyl)phenyl]piperazin-2-one
• IUPAC Traditional name: 4-[3-chloro-4-(1-hydroxyethyl)phenyl]piperazin-2-one
• Synonyms: 4-[3-chloro-4-(1-hydroxyethyl)phenyl]piperazin-2-one

Database IDs

• MDL Number: MFCD20059876
• PubChem SID: 164294238
• PubChem CID: 64328680

CALCULATED PROPERTIES

• Acid pKa: 13.329171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0577514
• LogD (pH = 7.4): 1.0577509
• Log P: 1.0577514
• Molar Refractivity: 67.3606 cm^3
• Polarizability: 25.520294 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.341

Product Information

• Purity: 95%