4-chloro-2-(4-ethylpiperazine-1-carbonyl)phenol hydrochloride

• ChemBase ID: 266729
• Molecular Formular: C13H18Cl2N2O2
• Molecular Mass: 305.20022
• Monoisotopic Mass: 304.07453319
• SMILES: c1(C(=O)N2CCN(CC2)CC)c(ccc(c1)Cl)O.Cl
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cc(Cl)ccc1O.Cl
• InChI: InChI=1S/C13H17ClN2O2.ClH/c1-2-15-5-7-16(8-6-15)13(18)11-9-10(14)3-4-12(11)17;/h3-4,9,17H,2,5-8H2,1H3;1H
• InChIKey: HUJWOPFCWIMDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-ethylpiperazine-1-carbonyl)phenol hydrochloride
• IUPAC Traditional name: 4-chloro-2-(4-ethylpiperazine-1-carbonyl)phenol hydrochloride
• Synonyms: 4-chloro-2-[(4-ethylpiperazin-1-yl)carbonyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD16040044
• PubChem SID: 164322639
• PubChem CID: 47002812

CALCULATED PROPERTIES

• Acid pKa: 7.7318726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9370181
• LogD (pH = 7.4): 2.0958605
• Log P: 2.0505803
• Molar Refractivity: 72.5142 cm^3
• Polarizability: 27.499088 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.575

Product Information

• Purity: 95%