Home > Compound List > Compound details
103980-44-5 molecular structure
click picture or here to close

(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride

ChemBase ID: 70338
Molecular Formular: C19H18ClN5O7S3
Molecular Mass: 560.02352
Monoisotopic Mass: 559.00568862
SMILES and InChIs

SMILES:
N12C(=C(CS[C@@H]1[C@@H](C2=O)NC(=O)/C(=N\OC)/c1nc(sc1)N)CSC(=O)c1occc1)C(=O)O.Cl
Canonical SMILES:
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.Cl
InChI:
InChI=1S/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;/t12-,16-;/m1./s1
InChIKey:
KEQFDTJEEQKVLM-JUODUXDSSA-N

Cite this record

CBID:70338 http://www.chembase.cn/molecule-70338.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride
(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride
IUPAC Traditional name
ceftiofur hydrochloride
(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride
Synonyms
Ceftiofur hydrochloride
(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-[[(2-furanylcarbonyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
Excenel
Excenel RTU
U 64279A
U 67279A
(6R,7R)-7-{[(2Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino}-3-{[(2-furanylcarbonyl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride
3-[(2-Furylcarbonyl)thio]methyl]-7-[2-(2-amino-4-thiazolyl)-2-(methoxyiminoacetamido)-3-cephem-4-carboxylic acid hydrochloride
Ceftiofur hydrochloride
(6R,7R)-7-{[(2Z)-2-(2-氨基-4-噻唑基)-2-(甲氧亚氨基)乙酰基]氨基}-3-{[(2-呋喃甲酰基)硫代]甲基}-8-氧-5-硫杂-1-氮杂双环[4.2.0]辛-2-烯-2-羧酸 盐酸盐
3-[(2-呋喃羰基)硫代]甲基]-7-[2-(2-氨基-4-噻唑基)-2-(甲氧基亚氨基乙酰胺基)-3-头孢烯-4-羧酸 盐酸盐
头孢噻呋 盐酸盐
CAS Number
103980-44-5
MDL Number
MFCD04038020
PubChem SID
162036058
PubChem CID
9937686

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8336954  H Acceptors
H Donor LogD (pH = 5.5) -1.4857522 
LogD (pH = 7.4) -2.4443562  Log P -0.4283595 
Molar Refractivity 124.5146 cm3 Polarizability 47.04454 Å3
Polar Surface Area 177.42 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>184°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C19H17N5O7S3 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 32422 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Yancey, R.J., et al.: Am. J. Vet. Res., 48, 1050 (1987)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle