methyl 4-[2-(piperazin-1-yl)ethoxy]benzoate hydrochloride

• ChemBase ID: 44336
• Molecular Formular: C14H21ClN2O3
• Molecular Mass: 300.78114
• Monoisotopic Mass: 300.12407022
• SMILES: C(=O)(c1ccc(cc1)OCCN1CCNCC1)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)OCCN1CCNCC1.Cl
• InChI: InChI=1S/C14H20N2O3.ClH/c1-18-14(17)12-2-4-13(5-3-12)19-11-10-16-8-6-15-7-9-16;/h2-5,15H,6-11H2,1H3;1H
• InChIKey: NUKOHVASHFTFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(piperazin-1-yl)ethoxy]benzoate hydrochloride
• IUPAC Traditional name: methyl 4-[2-(piperazin-1-yl)ethoxy]benzoate hydrochloride
• Synonyms: Methyl 4-(2-piperazinoethoxy)benzenecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD09027156
• PubChem SID: 162049099
• PubChem CID: 18526284

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8507618
• LogD (pH = 7.4): -0.5263658
• Log P: 1.3017677
• Molar Refractivity: 73.321 cm^3
• Polarizability: 28.797543 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230°C(dec); dec > 230 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%