ethyl 4-[2-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate

• ChemBase ID: 43514
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: N1(C(=O)OCC)CCN(CC(c2cc(Cl)ccc2)O)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC(c1cccc(c1)Cl)O
• InChI: InChI=1S/C15H21ClN2O3/c1-2-21-15(20)18-8-6-17(7-9-18)11-14(19)12-4-3-5-13(16)10-12/h3-5,10,14,19H,2,6-9,11H2,1H3
• InChIKey: VFBWFDKKLOJBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[2-(3-chlorophenyl)-2-hydroxyethyl]tetrahydro-1(2H)-pyrazinecarboxylate; Ethyl 4-[2-(3-chlorophenyl)-2-hydroxyethyl]-tetrahydro-1(2H)-pyrazinecarboxylate; Ethyl 4-[2-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate

Database IDs

• CAS Number: 486439-08-1
• MDL Number: MFCD08689678
• PubChem SID: 162048277
• PubChem CID: 11109772

CALCULATED PROPERTIES

• Acid pKa: 14.023762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4047719
• LogD (pH = 7.4): 1.9254358
• Log P: 1.9384654
• Molar Refractivity: 82.0615 cm^3
• Polarizability: 32.111206 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53 °C; 51-53°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%