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Potassium (R)-[(3-ethoxy-1-methyl-3-oxoprop-1-enyl)amino]phenylacetate

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Name

Potassium (R)-[(3-ethoxy-1-methyl-3-oxoprop-1-enyl)amino]phenylacetate

EINECS 213-510-5
CAS No. 961-69-3 Density
Solubility Melting Point 230-234 °C(lit.)
Formula C14H17KNO4 Boiling Point 429.4 °C at 760 mmHg
Molecular Weight 301.32 Flash Point 213.5 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 961-69-3 (Benzeneacetic acid, a-[(3-ethoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-,potassium salt (1:1), (aR)-) Hazard Symbols
Synonyms

Benzeneaceticacid, a-[(3-ethoxy-1-methyl-3-oxo-1-propenyl)amino]-,monopotassium salt, (R)-;Benzeneacetic acid, a-[(3-ethoxy-1-methyl-3-oxo-1-propenyl)amino]-,monopotassium salt, (aR)- (9CI);Crotonic acid, 3-[(a-carboxybenzyl)amino]-, 1-ethyl ester, monopotassium salt, D-(-)- (8CI);Potassium D-(1-ethoxycarbonylpropen-2-yl)-a-aminophenylacetate;

 

Potassium (R)-[(3-ethoxy-1-methyl-3-oxoprop-1-enyl)amino]phenylacetate Specification

The Potassium (R)-[(3-ethoxy-1-methyl-3-oxoprop-1-enyl)amino]phenylacetate is an organic compound with the formula C14H17KNO4. The IUPAC name of this chemical is potassium 2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate. With the CAS registry number 961-69-3, it is also named as (R)-(-)-α-[(3-Ethoxy-1-methyl-3-oxo-1-propenyl)amino]benzeneacetic acid potassium salt. The product's categories are Amino Acids Series;Carboxylic Acid Salts;Chiral Building Blocks;Organic Building Blocks. Besides, it should be stored in a dark cool and dry place. It is the intermediate of ampicillin, penicillin, piperacillin, cephalexin, cephalosporins, ampicillin chlorine.

Physical properties about Potassium (R)-[(3-ethoxy-1-methyl-3-oxoprop-1-enyl)amino]phenylacetate are: (1)ACD/LogP: 2.84; (2)ACD/LogD (pH 5.5): 1; (3)ACD/BCF (pH 5.5): 2; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 19; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 66.84 Å2; (11)Flash Point: 213.5 °C; (12)Enthalpy of Vaporization: 72.17 kJ/mol; (13)Boiling Point: 429.4 °C at 760 mmHg; (14)Vapour Pressure: 3.9E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by L-phenyl glycine, potassium hydroxide and ethyl acetoacetate.

You can still convert the following datas into molecular structure:
(1)SMILES: [K+].[O-]C(=O)[C@H](NC(/C)=C/C(=O)OCC)c1ccccc1
(2)InChI: InChI=1/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/q;+1/p-1/b10-9+;/t13-;/m1./s1
(3)InChIKey: QMWWAEFYIXXXQW-WNEPCHADBM
(4)Std. InChI: InChI=1S/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/q;+1/p-1/b10-9+;/t13-;/m1./s1
(5)Std. InChIKey: QMWWAEFYIXXXQW-VMEHJNRZSA-M

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