ethyl 2-amino-5-(3-oxopiperazin-1-yl)benzoate

• ChemBase ID: 235602
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: c1(cc(N2CC(=O)NCC2)ccc1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(ccc1N)N1CCNC(=O)C1
• InChI: InChI=1S/C13H17N3O3/c1-2-19-13(18)10-7-9(3-4-11(10)14)16-6-5-15-12(17)8-16/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
• InChIKey: UMOHINBNAALKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-(3-oxopiperazin-1-yl)benzoate
• IUPAC Traditional name: ethyl 2-amino-5-(3-oxopiperazin-1-yl)benzoate
• Synonyms: ethyl 2-amino-5-(3-oxopiperazin-1-yl)benzoate

Database IDs

• MDL Number: MFCD16381722
• PubChem SID: 164291512
• PubChem CID: 61307450

CALCULATED PROPERTIES

• Acid pKa: 13.792604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98172075
• LogD (pH = 7.4): 0.98578817
• Log P: 0.98584044
• Molar Refractivity: 72.7954 cm^3
• Polarizability: 26.75498 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.79

Product Information

• Purity: 95%