CAS No.30246-33-4,7-AMINO-3-[(5-METHYL-1,3,4-THIADIAZOL-2-YL)THIOMETHYL]CEPHALOSPHORANIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	30246-33-4
Name:	7-AMINO-3-[(5-METHYL-1,3,4-THIADIAZOL-2-YL)THIOMETHYL]CEPHALOSPHORANIC ACID
Article Data:	52

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

Synthetic route

: 29490-19-5
2-mercapto-5-methyl-1,3,4-thiadiazole

: 3-acetoxymethyl-7-aminoceph-3-em-4-carboxylic acid

: 30246-33-4
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid

Conditions

Conditions	Yield
With boric acid; triethylamine In water	96%
In water; acetone
In water; acetone

: 3855-09-2
3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0 ]oct-2-ene-2-carboxylic acid sodium salt

: 29490-19-5
2-mercapto-5-methyl-1,3,4-thiadiazole

: 30246-33-4
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid

Conditions

Conditions	Yield
With sodium hydrogencarbonate In water
With sodium hydrogencarbonate In water
With sodium hydrogencarbonate In water
With sodium hydrogencarbonate In water

: 123-75-1
pyrrolidine

: 30246-33-4
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid

: 7-amino-3-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-2-(pyrrolidine-1-carbonyl)-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-8-one

Conditions

Conditions	Yield
With aluminum oxide at 120℃; for 0.0333333h; microwave irradiation;	93%

: 68787-52-0
2-amino-5-(3-pyridyl)-1,3,4-thiadiazole

: 30246-33-4
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid

: 7-amino-3-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (5-pyridin-3-yl-[1,3,4]thiadiazol-2-yl)-amide

Conditions

Conditions	Yield
With aluminum oxide at 120℃; for 0.0166667h; microwave irradiation;	92%

: 100539-95-5
2-amino-5-undecyl-1,3,4-thiadiazole

: 30246-33-4
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid

: 7-amino-3-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (5-undecyl-[1,3,4]thiadiazol-2-yl)-amide

Conditions

Conditions	Yield
With aluminum oxide at 120℃; for 0.0333333h; microwave irradiation;	90%

: 110-89-4
piperidine

: 30246-33-4
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid

: 7-amino-3-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-2-(piperidine-1-carbonyl)-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-8-one

Conditions

Conditions	Yield
With aluminum oxide at 120℃; for 0.025h; microwave irradiation;	89%

: 2002-03-1
2-amino-5-phenyl-1,3,4-thiadiazole

: 30246-33-4
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid

: 7-amino-3-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (5-phenyl-[1,3,4]thiadiazol-2-yl)-amide

Conditions

Conditions	Yield
With aluminum oxide at 120℃; for 0.0166667h; microwave irradiation;	87%

: 30246-33-4
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid

: 28004-62-8
2-amino-5-(4-chlorophenyl)-1,3,4-thiadiazole

: 7-amino-3-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid [5-(4-chloro-phenyl)-[1,3,4]thiadiazol-2-yl]-amide

Conditions

Conditions	Yield
With aluminum oxide at 120℃; for 0.025h; microwave irradiation;	86%

: 108-33-8
5-methyl-1,3,4-thiadiazol-2-amine

: 30246-33-4
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid

: 7-amino-3-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (5-methyl-[1,3,4]thiadiazol-2-yl)-amide

Conditions

Conditions	Yield
With aluminum oxide at 120℃; for 0.025h; microwave irradiation;	85%

: 30246-33-4
7-amino-3-(5'-methyl-1',3',4'-thiadiazol-2'-ylthiomethyl)cephalosporanic acid

: 113836-51-4
5-nonyl-[1,3,4]thiadiazol-2-ylamine

: 7-amino-3-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (5-nonyl-[1,3,4]thiadiazol-2-yl)-amide

Conditions

Conditions	Yield
With aluminum oxide at 120℃; for 0.025h; microwave irradiation;	83%

Total:76 Page 1 of 2 1 2 Next>>

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Specification

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