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7-AMCA
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Name

7-AMCA

 EINECS 1592732-453-0
CAS No. 24701-69-7 Density 1.56 g/cm3
PSA 118.16000 LogP -0.14790
Solubility 87.7mg/L at 20℃ Melting Point N/A
Formula C9H12N2O4S Boiling Point 519.401 °C at 760 mmHg
Molecular Weight 244.271 Flash Point 267.924 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 24701-69-7 (7-AMCA) Hazard Symbols N/A
Synonyms

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-3-(methoxymethyl)-8-oxo- (8CI);5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-amino-3-(methoxymethyl)-8-oxo-, (6R-trans)-;7-Amino-3-(methoxymethyl)-3-cephem-4-carboxylic acid;7-Amino-3-methoxymethyl-D3-cephem-4-carboxylic acid;5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylic acid, 7-amino-3-(methoxymethyl)-8-oxo-, (6S)-;

Article Data 10

7-AMCA Synthetic route

(6R,7R)-7-Amino-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (R)-1-(2,2-dimethyl-propionyloxy)-ethyl ester; hydrochloride

24701-69-7

(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Conditions
ConditionsYield
With sodium hydroxide In methanol at 25 - 30℃; for 5h; immobilized enzyme, pH 6.8;81%
121-43-7

Trimethyl borate

75-93-4

methyl bisulfate

957-68-6

7-Aminocephalosporanic acid

24701-69-7

(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Conditions
ConditionsYield
In methanol; N,N-dimethyl-formamide at 0 - 20℃; for 5h;66.88%
67-56-1

methanol

957-68-6

7-Aminocephalosporanic acid

A

184696-69-3

6t-amino-(5ar)-5a,6-dihydro-3H,4H-azeto[2,1-b]furo[3,4-d][1,3]thiazine-1,7-dione

B

24701-69-7

(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Conditions
ConditionsYield
With methanesulfonic acid; trifluorormethanesulfonic acid at 13 - 14℃; for 0.75h; Yield given. Yields of byproduct given;
957-68-6

7-Aminocephalosporanic acid

A

184696-69-3

6t-amino-(5ar)-5a,6-dihydro-3H,4H-azeto[2,1-b]furo[3,4-d][1,3]thiazine-1,7-dione

B

24701-69-7

(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Conditions
ConditionsYield
With methanesulfonic acid; trifluorormethanesulfonic acid In methanol at 13 - 14℃; for 0.75h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
67-56-1

methanol

957-68-6

7-Aminocephalosporanic acid

24701-69-7

(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Conditions
ConditionsYield
Stage #1: methanol; 7-Aminocephalosporanic acid; boron trifluoride In sulfolane
Stage #2: With triethylamine In sulfolane; methanol; water
With methanesulfonic acid at 5 - 12℃; Reagent/catalyst; Temperature;
15690-38-7

(6R,7R)-7-amino-3-hydroxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

149-73-5

trimethyl orthoformate

24701-69-7

(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Conditions
ConditionsYield
With methanesulfonic acid In acetonitrile at 5 - 40℃; Reagent/catalyst; Solvent;
Stage #1: trimethyl orthoformate With boron trifluoride diethyl etherate In acetonitrile at -20 - 25℃; for 0.916667h;
Stage #2: (6R,7R)-7-amino-3-hydroxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid In acetonitrile at 25℃; Temperature;
121-43-7

Trimethyl borate

15690-38-7

(6R,7R)-7-amino-3-hydroxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

24701-69-7

(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Conditions
ConditionsYield
With methanesulfonic acid at 5 - 40℃;
15690-38-7

(6R,7R)-7-amino-3-hydroxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

77-78-1

dimethyl sulfate

24701-69-7

(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Conditions
ConditionsYield
With methanesulfonic acid at 5 - 40℃;
107-31-3

Methyl formate

15690-38-7

(6R,7R)-7-amino-3-hydroxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

24701-69-7

(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Conditions
ConditionsYield
With methanesulfonic acid at 5 - 40℃;
109-87-5

Dimethoxymethane

15690-38-7

(6R,7R)-7-amino-3-hydroxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

24701-69-7

(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Conditions
ConditionsYield
With methanesulfonic acid at 5 - 40℃;

7-AMCA Specification

The CAS register number of 7-AMCA is 24701-69-7. It also can be called as 7-Amino-3-methoxymethyl-3-cephem-4-carboxylic acid and 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-3-(methoxymethyl)-8-oxo-, (6R,7R)-. The molecular formula about this chemical is C9H12N2O4S and the molecular weight is 244.27. It belongs to the Amines.

Physical properties about 7-AMCA are: (1)ACD/LogP: 0.53; (2)#H bond acceptors: 6; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 118.16Å2; (6)Index of Refraction: 1.663; (7)Molar Refractivity: 58.06 cm3; (8)Molar Volume: 156.6 cm3; (9)Polarizability: 23.01x10-24cm3; (10)Surface Tension: 76.6 dyne/cm; (11)Enthalpy of Vaporization: 85.63 kJ/mol; (12)Boiling Point: 511.4 °C at 760 mmHg; (13)Vapour Pressure: 7.72E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COCC1=C(SC2C(C(=O)N2C1)N)C(=O)O
(2)InChI: InChI=1/C9H12N2O4S/c1-15-3-4-2-11-7(12)5(10)8(11)16-6(4)9(13)14/h5,8H,2-3,10H2,1H3,(H,13,14)/t5?,8-/m0/s1
(3)InChIKey: WVPBQESNCHTWKX-DWHDZERNBF
(4)Std. InChI: InChI=1S/C9H12N2O4S/c1-15-3-4-2-11-7(12)5(10)8(11)16-6(4)9(13)14/h5,8H,2-3,10H2,1H3,(H,13,14)/t5?,8-/m0/s1
(5)Std. InChIKey: WVPBQESNCHTWKX-DWHDZERNSA-N

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