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(4-Chloro-7H-Pyrrolo[2,3-D]Pyrimidin-7-Yl)Methyl 2,2-Dimethylpropanoate
CAS: 1146629-75-5 | C12H14ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1146629-75-5
Molecular Formula:
C12H14ClN3O2
Molecular Mass:
267.72 g/mol
Names and Synonyms:
(4-Chloro-7H-Pyrrolo[2,3-D]Pyrimidin-7-Yl)Methyl 2,2-Dimethylpropanoate
Propanoic acid, 2,2-dimethyl-, (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl ester
(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate
(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate
Identifiers:
SMILES:
CC(C)(C)C(=O)OCn1ccc2c(Cl)ncnc21
InChI:
InChI=1S/C12H14ClN3O2/c1-12(2,3)11(17)18-7-16-5-4-8-9(13)14-6-15-10(8)16/h4-6H,7H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 | 267.72 g/mol | CAS Common Chemistry |
| 267.716 g/mol | RDKit | |
| 267.077454368 g/mol | RDKit | |
| Canonical SMILES | O=C(OCN1C=CC=2C(Cl)=NC=NC21)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14ClN3O2/c1-12(2,3)11(17)18-7-16-5-4-8-9(13)14-6-15-10(8)16/h4-6H,7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DTPDTZKIIYSQPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.010000000000005 Ų | RDKit |
| LogP | 2.631500000000001 | RDKit |
| Molar Refractivity | 68.08500000000004 | RDKit |
