Back to Search
Molecule
(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
Identifiers
CAS Registry Number
1146629-75-5
SMILES
CC(C)(C)C(=O)OCn1ccc2c(Cl)ncnc21
InChI Key
DTPDTZKIIYSQPO-UHFFFAOYSA-N
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
Names and Synonyms
- (4-Chloro-7H-Pyrrolo[2,3-D]Pyrimidin-7-Yl)Methyl 2,2-Dimethylpropanoate Synonym
- Propanoic acid, 2,2-dimethyl-, (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl ester Synonym
- (4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate Synonym
- (4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.72 g/mol | CAS Common Chemistry |
| 267.716 g/mol | RDKit | |
| 268.721 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.010000000000005 Ų | RDKit |
| 57.01 Ų | RDKit | |
| LogP | 2.631500000000001 | RDKit |
| 2.6315 | RDKit | |
| Molar Refractivity | 68.08500000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| Exact Mass | 267.077454368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 267.72 g/mol. Edit any field — others recompute live.
