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94659-47-9 molecular structure
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2-[5-(4-hydroxyphenyl)-3,6-dioxopiperazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

ChemBase ID: 160572
Molecular Formular: C16H19N3O5S
Molecular Mass: 365.40416
Monoisotopic Mass: 365.10454172
SMILES and InChIs

SMILES:
c1(ccc(cc1)C1NC(=O)C(NC1=O)C1NC(C(S1)(C)C)C(=O)O)O
Canonical SMILES:
Oc1ccc(cc1)C1NC(=O)C(NC1=O)C1NC(C(S1)(C)C)C(=O)O
InChI:
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)
InChIKey:
IIZCCQJEPBWGJU-UHFFFAOYSA-N

Cite this record

CBID:160572 http://www.chembase.cn/molecule-160572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(4-hydroxyphenyl)-3,6-dioxopiperazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
IUPAC Traditional name
2-[5-(4-hydroxyphenyl)-3,6-dioxopiperazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms
2-[5-(4-Hydroxyphenyl)-3,6-dioxo-2-piperazinyl]-5,5-dimethyl-4-thiazolidinecarboxylic Acid
2,5-Amoxipiperazinedione
Amoxicillin Piperazine-2,5-dione
Amoxicillin Diketopiperazine(Mixture of Diastereomers)
CAS Number
94659-47-9
PubChem SID
162254707
PubChem CID
46780379

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A634234 external link Add to cart
PubChem 46780379 external link
Data Source Data ID Price
TRC
A634234 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.75702  H Acceptors
H Donor LogD (pH = 5.5) -2.087367 
LogD (pH = 7.4) -2.9981778  Log P -2.0404384 
Molar Refractivity 89.3823 cm3 Polarizability 35.524357 Å3
Polar Surface Area 127.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Alkaline solution expand Show data source
DMSO expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
>218°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A634234 external link
The major metabolite of Amoxicillin (AMO)(A634235).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dewdney, J., et al.: Food Chem. Toxic, 29, 477 (1991)
  • • Connor, S., et al.: J. Pharm. Pharmacol., 46, 128 (1991)
  • • Hernandez, E., et al.: Vet. J., 170, 237 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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