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26774-89-0

Basic Information
CAS No.: 26774-89-0
Name: 1,4-Cyclohexadiene-1-aceticacid, a-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-,sodium salt (1:1), (aR)-
Molecular Structure:
Molecular Structure of 26774-89-0 (1,4-Cyclohexadiene-1-aceticacid, a-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-,sodium salt (1:1), (aR)-)
Formula: C13H17NO4.Na
Molecular Weight: 273.26
Synonyms: 1,4-Cyclohexadiene-1-aceticacid, a-[(2-carboxy-1-methylvinyl)amino]-,a-methyl ester, sodium salt, D-(8CI);1,4-Cyclohexadiene-1-acetic acid, a-[(3-methoxy-1-methyl-3-oxo-1-propenyl)amino]-,monosodium salt, (R)-;1,4-Cyclohexadiene-1-acetic acid, a-[(3-methoxy-1-methyl-3-oxo-1-propenyl)amino]-,monosodium salt, (aR)- (9CI);
EINECS: 248-000-1
Density: N/A
Melting Point: 240 °C (dec.)(lit.)
Boiling Point: N/A
Flash Point: N/A
Solubility: N/A
Appearance: White to off-white crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: N/A
PSA: 78.46000
LogP: 0.43860
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Specification

The (R)-(+)-alpha-[(3-Methoxy-1-methyl-3-oxo-1-propenyl)amino]-1,4-cyclohexadiene-1-acetic acid sodium salt , 26774-89-0, is also called sodium (R,E)-2-(cyclohexa-1,4-dienyl)-2-(4-methoxy-4-oxobut-2-en-2-ylamino)acetate . Its systematic name is called Sodium (R)-alpha-((3-methoxy-1-methyl-3-oxo-1-propenyl)amino)cyclohexa-1,4-diene-1-acetate .

Physical properties of (R)-(+)-alpha-[(3-Methoxy-1-methyl-3-oxo-1-propenyl)amino]-1,4-cyclohexadiene-1-acetic acid sodium salt are: (1) #H bond acceptors: 5 ; (2) #H bond donors: 2 ; (3) #Freely Rotating Bonds: 6 ; (4) Polar Surface Area: 78.46 Å2 ; (5) Alpha: 83 º (c=1, H2O).

Uses of (R)-(+)-alpha-[(3-Methoxy-1-methyl-3-oxo-1-propenyl)amino]-1,4-cyclohexadiene-1-acetic acid sodium salt : This compound is used as intermediate for Cefradine .

When you are using this chemical, please be cautious about it as the following:
The (R)-(+)-alpha-[(3-Methoxy-1-methyl-3-oxo-1-propenyl)amino]-1,4-cyclohexadiene-1-acetic acid sodium salt is irritating to eyes, respiratory system and skin. Before use it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES:[Na+].[O-]C(=O)[C@H](NC(\C)=C/C(=O)OC)C=1C\C=C/CC=1;
(2)InChI:InChI=1/C13H17NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17);/q;+1/p-1/b9-8-;/t12-;/m1./s1;
(3)InChIKey:XWVDGMIXJIIFTO-XUAJIHSLBP