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80370-59-8 molecular structure
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(6R,7R)-7-amino-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ChemBase ID: 166682
Molecular Formular: C13H12N2O5S2
Molecular Mass: 340.37478
Monoisotopic Mass: 340.01876349
SMILES and InChIs

SMILES:
[C@@H]12N(C(=C(CS1)CSC(=O)c1ccco1)C(=O)O)C(=O)[C@H]2N
Canonical SMILES:
N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1
InChI:
InChI=1S/C13H12N2O5S2/c14-8-10(16)15-9(12(17)18)6(4-21-11(8)15)5-22-13(19)7-2-1-3-20-7/h1-3,8,11H,4-5,14H2,(H,17,18)/t8-,11-/m1/s1
InChIKey:
ZMPDMYFTSINIIZ-LDYMZIIASA-N

Cite this record

CBID:166682 http://www.chembase.cn/molecule-166682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R,7R)-7-amino-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Traditional name
(6R,7R)-7-amino-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonyms
(6R,7R)-7-Amino-3-[[(2-furanylcarbonyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
Desthiazoximic Acid Ceftiofur
CAS Number
80370-59-8
PubChem SID
162260815
PubChem CID
11221491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D297455 external link Add to cart
PubChem 11221491 external link
Data Source Data ID Price
TRC
D297455 external link Add to cart Please log in.
Data Source Data ID
PubChem 11221491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8901396  H Acceptors
H Donor LogD (pH = 5.5) -2.0507593 
LogD (pH = 7.4) -2.3293371  Log P -2.0490415 
Molar Refractivity 82.1447 cm3 Polarizability 31.707943 Å3
Polar Surface Area 113.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide; Methanol expand Show data source
Apperance
Light Brown Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D297455 external link
Ceftiofur intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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