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Ethyl (Αz)-2-Amino-Α-(Methoxyimino)-4-Thiazoleacetate
CAS: 64485-88-7 | C8H11N3O3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
64485-88-7
Molecular Formula:
C8H11N3O3S
Molecular Mass:
229.26 g/mol
Names and Synonyms:
Ethyl (Αz)-2-Amino-Α-(Methoxyimino)-4-Thiazoleacetate
4-Thiazoleacetic acid, 2-amino-α-(methoxyimino)-, ethyl ester, (αZ)-
4-Thiazoleacetic acid, 2-amino-α-(methoxyimino)-, ethyl ester, (Z)-
Ethyl (αZ)-2-amino-α-(methoxyimino)-4-thiazoleacetate
2-(2-Amino-4-thiazolyl)-2(Z)(methoxy)imino ethyl acetate
Ethyl 2-(2-aminothiazol-4-yl)-(Z)-2-(methoxyimino)acetate
Ethyl (Z)-[2-amino-4-thiazolyl](methoxyimino)acetate
Ethyl (Z)-(2-aminothiazol-4-yl)-α-methoxyiminoacetate
Identifiers:
SMILES:
CCOC(=O)/C(=NOC)c1csc(=N)[nH]1
InChI:
InChI=1S/C8H11N3O3S/c1-3-14-7(12)6(11-13-2)5-4-15-8(9)10-5/h4H,3H2,1-2H3,(H2,9,10)/b11-6-
Key Properties
Melting Point
161-163 °C
CAS Common Chemistry
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 |
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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 | 229.26 g/mol | CAS Common Chemistry |
| 229.26100000000002 g/mol | RDKit | |
| 229.052112212 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(=NOC)C=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3O3S/c1-3-14-7(12)6(11-13-2)5-4-15-8(9)10-5/h4H,3H2,1-2H3,(H2,9,10)/b11-6- | CAS Common Chemistry |
| InChI Key | InChIKey=POBMBNPEUPDXRS-WDZFZDKYSA-N | CAS Common Chemistry |
| Melting Point | 161-163 °C | CAS Common Chemistry |
| Name | Ethyl (αZ)-2-amino-α-(methoxyimino)-4-thiazoleacetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.53 Ų | RDKit |
| LogP | 0.46926999999999996 | RDKit |
| Molar Refractivity | 54.70340000000001 | RDKit |
