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Molecule
Imidazo[1,2-A]Pyrazine-2-Carboxylic Acid, 5,6,7,8-Tetrahydro-, Ethyl Ester
CAS: 91476-82-3 · C9H13N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 91476-82-3
- Molecular Formula
- C9H13N3O2
- Molecular Mass
- 195.22 g/mol
Identifiers
CAS Registry Number
91476-82-3
SMILES
CCOC(=O)c1cn2c(n1)CNCC2
InChI Key
YTYJZXFCWYHVPG-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N3O2/c1-2-14-9(13)7-6-12-4-3-10-5-8(12)11-7/h6,10H,2-5H2,1H3
Names and Synonyms
- Imidazo[1,2-A]Pyrazine-2-Carboxylic Acid, 5,6,7,8-Tetrahydro-, Ethyl Ester Synonym
- Imidazo[1,2-a]pyrazine-2-carboxylic acid, 5,6,7,8-tetrahydro-, ethyl ester Synonym
- Ethyl 5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate Synonym
- 5,6,7,8-Tetrahydroimidazo[1,2-a]pyrazine-2-carboxylic acid ethyl ester Synonym
- 5,6,7,8-Tetrahydroimidazo[1,2-〈a]pyrazine-2-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.22199999999995 g/mol | RDKit | |
| 195.222 g/mol | RDKit | |
| 196.23 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1N=C2N(C1)CCNC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3O2/c1-2-14-9(13)7-6-12-4-3-10-5-8(12)11-7/h6,10H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTYJZXFCWYHVPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Imidazo[1,2-a]pyrazine-2-carboxylic acid, 5,6,7,8-tetrahydro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.150000000000006 Ų | RDKit |
| 56.15 Ų | RDKit | |
| LogP | 0.16299999999999987 | RDKit |
| 0.163 | RDKit | |
| Molar Refractivity | 49.89020000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 195.100776656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 195.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N3O2.
