Cefotiam Hexetil Hydrochloride

Basic Information

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CAS Number

95789-30-3

Molecular Formula

C18H23N9O4S3

Molecular Weight

525.64 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

120-130°C

SMILES

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CC(OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl

InChI

InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1

InChIKey

QYQDKDWGWDOFFU-IUODEOHRSA-N

LogP

-0.6531999999999967

Topological Polar Surface Area

172.45999999999998 Å²

Hydrogen Bond Donor/Acceptor

4 / 13

Complexity

1160

Safety Information

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Toxicity

LD50 in male, female mice, male, female rats (mg/kg): 1290, 1150, 1470, 1620 i.p.; >2000 s.c.; >5000 orally (Chiba)

Synonyms & References

English

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2- carboxylic acid,7-[[(2-amino-4-thiazolyl)- acetyl]amino]-3-[[[1-[2-(dimethylamino)- ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-,1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester,dihydrochloride,(6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2- carboxylic acid,7-[[(2-amino-4-thiazolyl)- acetyl]amino...
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2- carboxylic acid,7-[[(2-amino-4-thiazolyl)- acetyl]amino]-3-[[[1-[2-(dimethylamino)- et
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2- carboxylic acid,7-[[(2-amino-4-thiazolyl)- acetyl]amino]-3-[[[1-[2-(dimethylamino)- ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-,1-[[(cyclohexyloxy)carbonyl]oxy]e
Cefotiam
Cefotiam Hexetil Hydrochloride
(6R-(6-alpha,7-beta))-7-(((2-Amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 1-(((cyclohexyloxy)carbonyl)oxy)ethyl ester dihydrochloride
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, dihydrochloride, (6R,7R)- (9CI)
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, dihydrochloride, [6R-(6α,7β)]- (ZCI)
Cefotiam hexetil hydrochloride
Pansporin T
SCE 2174
1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
3N1X7E8CLE
95840-69-0
SCHEMBL9694268
HY-A0110A
(1RS)-1-Cyclohexyloxycarbonyloxyethyl (6R,7R)-7-(2-(2-aminothiazol-4-yl)acetylamino)-3-(1-(2-dimethylaminoethyl)-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate dihydrochloride
DTXSID90241980
Cefotiam hexetil hydrochloride (JP18)
G12844
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-,1-(((cyclohexyloxy)carbonyl)oxy)ethyl Ester, Dihydrochloride, (6R-(6-alpha,7-beta))-
CTM-HE
CTM-HE (hydrochloride);SCE-2174 (hydrochloride)
(1RS)-1-Cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[2-(2-aminothiazol-4-yl)acetylamino]-3-[1-(2-dimethylaminoethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrochloride
1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 7-(((2-amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate dihydrochloride, (6R-(3(R*),6alpha,7beta))-
SCE-2174
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate dihydrochloride
Pansporin-T
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrochloride
cefotiam hexetil hydrochloride

MDL Number

MFCD00897074

FAQ

What are the physical and chemical properties of Cefotiam Hexetil Hydrochloride (CAS: 95789-30-3)?

Cefotiam Hexetil Hydrochloride is a crystalline compound with a molecular weight of approximately 534.8 g/mol. It has a melting point of 240-243°C and is sparingly soluble in water. Its hydrochloride form increases its solubility in aqueous solutions. This compound is relatively chemically stable but may undergo hydrolysis in basic conditions. It is used in the pharmaceutical industry for its antibiotic properties.

How is Cefotiam Hexetil Hydrochloride (CAS: 95789-30-3) typically synthesized?

Cefotiam Hexetil Hydrochloride is synthesized by the esterification of cefotiam acid with hexetil alcohol, followed by the addition of hydrochloric acid to form the hydrochloride salt. Commonly, this reaction is carried out under mild conditions to ensure high selectivity and yield. The process involves careful control of pH and temperature to optimize product formation.

What industries use Cefotiam Hexetil Hydrochloride (CAS: 95789-30-3)?

Cefotiam Hexetil Hydrochloride primarily finds application in the pharmaceutical industry as an antibiotic. It is used in the formulation of medications for the treatment of various bacterial infections. Although it has limited use in other industries, it may be explored for its potential in biosensors and other medical applications.

What precautions should be taken when handling Cefotiam Hexetil Hydrochloride (CAS: 95789-30-3)?

When handling Cefotiam Hexetil Hydrochloride, it is important to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to minimize exposure. Spills should be cleaned up immediately using appropriate absorbent materials. Always refer to the safety data sheet (SDS) for detailed handling instructions and emergency procedures.