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2-Chloro-7-Cyclopentyl-7H-Pyrrolo[2,3-D]Pyrimidine-6-Carboxylic Acid
CAS: 1211443-58-1 | C12H12ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1211443-58-1
Molecular Formula:
C12H12ClN3O2
Molecular Mass:
265.70 g/mol
Names and Synonyms:
2-Chloro-7-Cyclopentyl-7H-Pyrrolo[2,3-D]Pyrimidine-6-Carboxylic Acid
7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 2-chloro-7-cyclopentyl-
2-Chloro-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc2cnc(Cl)nc2n1C1CCCC1
InChI:
InChI=1S/C12H12ClN3O2/c13-12-14-6-7-5-9(11(17)18)16(10(7)15-12)8-3-1-2-4-8/h5-6,8H,1-4H2,(H,17,18)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 |
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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 | 265.70 g/mol | CAS Common Chemistry |
| 265.7 g/mol | RDKit | |
| 265.061804304 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=NC(Cl)=NC2N1C3CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12ClN3O2/c13-12-14-6-7-5-9(11(17)18)16(10(7)15-12)8-3-1-2-4-8/h5-6,8H,1-4H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=LXCZVGKSFJMLRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.00999999999999 Ų | RDKit |
| LogP | 2.8980000000000015 | RDKit |
| Molar Refractivity | 67.00230000000002 | RDKit |
