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Molecule
1,1-Dimethylethyl 2-Amino-6,7-Dihydrothiazolo[5,4-C]Pyridine-5(4H)-Carboxylate
CAS: 365996-05-0 · C11H17N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 365996-05-0
- Molecular Formula
- C11H17N3O2S
- Molecular Mass
- 255.34 g/mol
Identifiers
CAS Registry Number
365996-05-0
SMILES
CC(C)(C)OC(=O)N1CCc2[nH]c(=N)sc2C1
InChI Key
BMLHPGOMLGKYIJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,1-Dimethylethyl 2-Amino-6,7-Dihydrothiazolo[5,4-C]Pyridine-5(4H)-Carboxylate Systematic Name
- Thiazolo[5,4-c]pyridine-5(4H)-carboxylic acid, 2-amino-6,7-dihydro-, 1,1-dimethylethyl ester Synonym
- 2-Amino-6,7-dihydro-4H-thiazolo[5,4-c]pyridine-5-carboxylic acid tert-butyl ester Synonym
- 2-Amino-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-5-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 2-amino-6,7-dihydrothiazolo[5,4-c]pyridine-5-(4H)-carboxylate Synonym
- 1,1-Dimethylethyl 2-amino-6,7-dihydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.34 g/mol | CAS Common Chemistry |
| 255.343 g/mol | RDKit | |
| 256.221 g/mol | chempirical lib | |
| 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 |
| 1.8489 | RDKit | |
| Molar Refractivity | 64.87240000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 255.104147784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 255.34 g/mol. Edit any field — others recompute live.
