ethyl 3-amino-4-(3-oxopiperazin-1-yl)benzoate

• ChemBase ID: 48250
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: N1(c2c(cc(C(=O)OCC)cc2)N)CC(=O)NCC1
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)N1CCNC(=O)C1
• InChI: InChI=1S/C13H17N3O3/c1-2-19-13(18)9-3-4-11(10(14)7-9)16-6-5-15-12(17)8-16/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
• InChIKey: WXPWKAUBYOFBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(3-oxopiperazin-1-yl)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(3-oxopiperazin-1-yl)benzoate
• Synonyms: Ethyl 3-amino-4-(3-oxo-1-piperazinyl)benzoate

Database IDs

• MDL Number: MFCD13344472
• PubChem SID: 162053013
• PubChem CID: 56828486

CALCULATED PROPERTIES

• Acid pKa: 13.703404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33541593
• LogD (pH = 7.4): 0.33583492
• Log P: 0.33584046
• Molar Refractivity: 72.7954 cm^3
• Polarizability: 26.754667 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false