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1,4-Cyclohexadiene-1-Acetic Acid, Α-[(3-Methoxy-1-Methyl-3-Oxo-1-Propen-1-Yl)Amino]-, Sodium Salt (1:1), (Αr)-
CAS: 26774-89-0 | C13H17NNaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26774-89-0
Molecular Formula:
C13H17NNaO4
Molecular Mass:
274.27 g/mol
Names and Synonyms:
1,4-Cyclohexadiene-1-Acetic Acid, Α-[(3-Methoxy-1-Methyl-3-Oxo-1-Propen-1-Yl)Amino]-, Sodium Salt (1:1), (Αr)-
1,4-Cyclohexadiene-1-acetic acid, α-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, sodium salt (1:1), (αR)-
1,4-Cyclohexadiene-1-acetic acid, α-[(2-carboxy-1-methylvinyl)amino]-, α-methyl ester, sodium salt, D-
1,4-Cyclohexadiene-1-acetic acid, α-[(3-methoxy-1-methyl-3-oxo-1-propenyl)amino]-, monosodium salt, (R)-
1,4-Cyclohexadiene-1-acetic acid, α-[(3-methoxy-1-methyl-3-oxo-1-propenyl)amino]-, monosodium salt, (αR)-
Identifiers:
SMILES:
COC(=O)C=C(C)N[C@@H](C(=O)O)C1=CCC=CC1.[Na]
InChI:
InChI=1S/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);/t12-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.27 g/mol | CAS Common Chemistry |
| 274.272 g/mol | RDKit | |
| 274.105527304 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(OC)C=C(NC(C(=O)O)C1=CCC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/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);/t12-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=USHNGKXDKJHHRG-UTONKHPSSA-N | CAS Common Chemistry |
| Name | 1,4-Cyclohexadiene-1-acetic acid, α-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, sodium salt (1:1), (αR)- | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.63 Ų | RDKit |
| LogP | 1.0016 | RDKit |
| Molar Refractivity | 72.54350000000002 | RDKit |
