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1,1-Dimethylethyl 2-Amino-6,7-Dihydrothiazolo[5,4-C]Pyridine-5(4H)-Carboxylate
CAS: 365996-05-0 | C11H17N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
365996-05-0
Molecular Formula:
C11H17N3O2S
Molecular Mass:
255.34 g/mol
Names and Synonyms:
1,1-Dimethylethyl 2-Amino-6,7-Dihydrothiazolo[5,4-C]Pyridine-5(4H)-Carboxylate
Thiazolo[5,4-c]pyridine-5(4H)-carboxylic acid, 2-amino-6,7-dihydro-, 1,1-dimethylethyl ester
2-Amino-6,7-dihydro-4H-thiazolo[5,4-c]pyridine-5-carboxylic acid tert-butyl ester
2-Amino-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-5-carboxylic acid tert-butyl ester
tert-Butyl 2-amino-6,7-dihydrothiazolo[5,4-c]pyridine-5-(4H)-carboxylate
1,1-Dimethylethyl 2-amino-6,7-dihydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCc2[nH]c(=N)sc2C1
InChI:
InChI=1S/C11H17N3O2S/c1-11(2,3)16-10(15)14-5-4-7-8(6-14)17-9(12)13-7/h4-6H2,1-3H3,(H2,12,13)
Key Properties
Melting Point
91-94 °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 | 255.34 g/mol | CAS Common Chemistry |
| 255.343 g/mol | RDKit | |
| 255.104147784 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC=2SC(=NC2CC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N3O2S/c1-11(2,3)16-10(15)14-5-4-7-8(6-14)17-9(12)13-7/h4-6H2,1-3H3,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=BMLHPGOMLGKYIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-94 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2-amino-6,7-dihydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.18 Ų | RDKit |
| LogP | 1.84887 | RDKit |
| Molar Refractivity | 64.87240000000003 | RDKit |
