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6-(5-Chloro-2-Pyridinyl)-6,7-Dihydro-7-Hydroxy-5H-Pyrrolo[3,4-B]Pyrazin-5-One
CAS: 43200-81-3 | C11H7ClN4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
43200-81-3
Molecular Formula:
C11H7ClN4O2
Molecular Mass:
262.66 g/mol
Names and Synonyms:
6-(5-Chloro-2-Pyridinyl)-6,7-Dihydro-7-Hydroxy-5H-Pyrrolo[3,4-B]Pyrazin-5-One
5H-Pyrrolo[3,4-b]pyrazin-5-one, 6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-hydroxy-
6-(5-Chloro-2-pyridinyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo[3,4-b]pyrazin-5-one
RP 29307
6-(5-Chloropyrid-2-yl)-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-b]pyrazine
6-(5-Chloropyridin-2-yl)-7-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-one
6-(5-Chloro-2-pyridinyl)-5-hydroxy-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazine
Identifiers:
SMILES:
O=C1c2nccnc2C(O)N1c1ccc(Cl)cn1
InChI:
InChI=1S/C11H7ClN4O2/c12-6-1-2-7(15-5-6)16-10(17)8-9(11(16)18)14-4-3-13-8/h1-5,10,17H
Key Properties
Melting Point
242 °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
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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 | 262.66 g/mol | CAS Common Chemistry |
| 262.656 g/mol | RDKit | |
| 262.025753144 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=NC=CN=C2C(O)N1C3=NC=C(Cl)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7ClN4O2/c12-6-1-2-7(15-5-6)16-10(17)8-9(11(16)18)14-4-3-13-8/h1-5,10,17H | CAS Common Chemistry |
| InChI Key | InChIKey=FUUXOEKDNNWZTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C | CAS Common Chemistry |
| Name | 6-(5-Chloro-2-pyridinyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo[3,4-b]pyrazin-5-one | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.21 Ų | RDKit |
| LogP | 1.1762999999999997 | RDKit |
| Molar Refractivity | 63.04830000000001 | RDKit |
