1-{3-[(4-acetylpiperazin-1-yl)methyl]-5-chloro-2-hydroxyphenyl}ethan-1-one

• ChemBase ID: 266420
• Molecular Formular: C15H19ClN2O3
• Molecular Mass: 310.77596
• Monoisotopic Mass: 310.10842016
• SMILES: c1(c(c(CN2CCN(C(=O)C)CC2)cc(c1)Cl)O)C(=O)C
• Canonical SMILES: Clc1cc(CN2CCN(CC2)C(=O)C)c(c(c1)C(=O)C)O
• InChI: InChI=1S/C15H19ClN2O3/c1-10(19)14-8-13(16)7-12(15(14)21)9-17-3-5-18(6-4-17)11(2)20/h7-8,21H,3-6,9H2,1-2H3
• InChIKey: IYFDKERIFJQVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-acetylpiperazin-1-yl)methyl]-5-chloro-2-hydroxyphenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(4-acetylpiperazin-1-yl)methyl]-5-chloro-2-hydroxyphenyl}ethanone
• Synonyms: 1-{3-[(4-acetylpiperazin-1-yl)methyl]-5-chloro-2-hydroxyphenyl}ethan-1-one

Database IDs

• MDL Number: MFCD13802130
• PubChem SID: 164322330
• PubChem CID: 43792737

CALCULATED PROPERTIES

• Acid pKa: 8.820694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1117474
• LogD (pH = 7.4): 1.4726329
• Log P: 1.4967834
• Molar Refractivity: 82.1105 cm^3
• Polarizability: 31.464085 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.032

Product Information

• Purity: 95%