ethyl 3-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate

• ChemBase ID: 48257
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: N1(c2c(cc(C(=O)OCC)cc2)N)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1N)C(=O)OCC
• InChI: InChI=1S/C15H23N3O3/c1-2-21-15(20)12-3-4-14(13(16)11-12)18-7-5-17(6-8-18)9-10-19/h3-4,11,19H,2,5-10,16H2,1H3
• InChIKey: LSVDFVQSWIIZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
• IUPAC Traditional name: ethyl 3-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
• Synonyms: Ethyl 3-amino-4-[4-(2-hydroxyethyl)-1-piperazinyl]benzoate

Database IDs

• MDL Number: MFCD13561780
• PubChem SID: 162053020
• PubChem CID: 56828446

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1710479
• LogD (pH = 7.4): 0.44429556
• Log P: 0.7696662
• Molar Refractivity: 84.3033 cm^3
• Polarizability: 31.346813 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false