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

• ChemBase ID: 237673
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: N1(c2cc(c(cc2)C(O)C)Cl)CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)c1ccc(c(c1)Cl)C(O)C
• InChI: InChI=1S/C13H17ClN2O2/c1-9(17)11-4-3-10(7-12(11)14)16-6-5-15(2)13(18)8-16/h3-4,7,9,17H,5-6,8H2,1-2H3
• InChIKey: TYJLIDQKKQWEKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20199969
• PubChem SID: 164293583
• PubChem CID: 64695121

CALCULATED PROPERTIES

• Acid pKa: 14.68415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2814275
• LogD (pH = 7.4): 1.2814275
• Log P: 1.2814275
• Molar Refractivity: 72.2573 cm^3
• Polarizability: 27.352657 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.883

Product Information

• Purity: 95%