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CAS No.: | 30246-33-4 |
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Name: | 7-AMINO-3-[(5-METHYL-1,3,4-THIADIAZOL-2-YL)THIOMETHYL]CEPHALOSPHORANIC ACID |
Article Data: | 52 |
Molecular Structure: | |
Formula: | C11H12N4O3S3 |
Molecular Weight: | 344.439 |
Synonyms: | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo- (8CI);5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R-trans)-;(6R-trans)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid;7-Amino-3-(5-methyl-1,3,4-thiadiazol-2-ylthiomethyl)-d-3-cephem-4-carboxylic acid;7-Amino-3-[(2-methyl-1,3,4-thiadiazol-5-ylthio)methyl]-3-cephem-4-carboxylicacid;7-Amino-3-[(5-methyl-1,3,4-thiadiazol-2-ylthio)methyl]-3-cephem-4-carboxylicacid; |
EINECS: | 250-099-1 |
Density: | 1.72 g/cm3 |
Boiling Point: | 678.2 °C at 760 mmHg |
Flash Point: | 364 °C |
PSA: | 188.25000 |
LogP: | 1.15790 |
2-mercapto-5-methyl-1,3,4-thiadiazole
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid
Conditions | Yield |
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With boric acid; triethylamine In water | 96% |
In water; acetone | |
In water; acetone |
3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0 ]oct-2-ene-2-carboxylic acid sodium salt
2-mercapto-5-methyl-1,3,4-thiadiazole
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In water | |
With sodium hydrogencarbonate In water | |
With sodium hydrogencarbonate In water | |
With sodium hydrogencarbonate In water |
pyrrolidine
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid
Conditions | Yield |
---|---|
With aluminum oxide at 120℃; for 0.0333333h; microwave irradiation; | 93% |
2-amino-5-(3-pyridyl)-1,3,4-thiadiazole
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid
Conditions | Yield |
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With aluminum oxide at 120℃; for 0.0166667h; microwave irradiation; | 92% |
2-amino-5-undecyl-1,3,4-thiadiazole
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid
Conditions | Yield |
---|---|
With aluminum oxide at 120℃; for 0.0333333h; microwave irradiation; | 90% |
piperidine
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid
Conditions | Yield |
---|---|
With aluminum oxide at 120℃; for 0.025h; microwave irradiation; | 89% |
2-amino-5-phenyl-1,3,4-thiadiazole
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid
Conditions | Yield |
---|---|
With aluminum oxide at 120℃; for 0.0166667h; microwave irradiation; | 87% |
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid
2-amino-5-(4-chlorophenyl)-1,3,4-thiadiazole
Conditions | Yield |
---|---|
With aluminum oxide at 120℃; for 0.025h; microwave irradiation; | 86% |
5-methyl-1,3,4-thiadiazol-2-amine
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid
Conditions | Yield |
---|---|
With aluminum oxide at 120℃; for 0.025h; microwave irradiation; | 85% |
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid
5-nonyl-[1,3,4]thiadiazol-2-ylamine
Conditions | Yield |
---|---|
With aluminum oxide at 120℃; for 0.025h; microwave irradiation; | 83% |
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The 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R,7R)-, with the CAS registry number 30246-33-4, is also known as (6R-trans)-7-Amino-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid. Its EINECS registry number is 250-099-1. This chemical's molecular formula is C11H12N4O3S3 and molecular weight is 344.43. Its IUPAC name is called (7R)-7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Physical properties of 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R,7R)-: (1)ACD/LogP: 0.42; (2)ACD/LogD (pH 5.5): -2.32; (3)ACD/LogD (pH 7.4): -3.28; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.768; (12)Molar Refractivity: 82.78 cm3; (13)Molar Volume: 199.4 cm3; (14)Surface Tension: 108.5 dyne/cm; (15)Density: 1.72 g/cm3; (16)Flash Point: 364 °C; (17)Enthalpy of Vaporization: 104.57 kJ/mol; (18)Boiling Point: 678.2 °C at 760 mmHg; (19)Vapour Pressure: 2.53E-19 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)N)SC2)C(=O)O
(2)Isomeric SMILES: CC1=NN=C(S1)SCC2=C(N3C([C@@H](C3=O)N)SC2)C(=O)O
(3)InChI: InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9?/m1/s1
(4)InChIKey: HJSGHKMSDOLGJJ-VJSCVCEBSA-N