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5-Tert-Butoxycarbonylamino-2-Chloroisonicotinic Acid
CAS: 171178-46-4 | C11H13ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
171178-46-4
Molecular Formula:
C11H13ClN2O4
Molecular Mass:
272.69 g/mol
Names and Synonyms:
5-Tert-Butoxycarbonylamino-2-Chloroisonicotinic Acid
4-Pyridinecarboxylic acid, 2-chloro-5-[[(1,1-dimethylethoxy)carbonyl]amino]-
2-Chloro-5-[[(1,1-dimethylethoxy)carbonyl]amino]-4-pyridinecarboxylic acid
5-tert-Butoxycarbonylamino-2-chloroisonicotinic acid
5-[(tert-Butoxy)carbonylamino]-2-chloropyridine-4-carboxylic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=Nc1cnc(Cl)cc1C(=O)O
InChI:
InChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(17)14-7-5-13-8(12)4-6(7)9(15)16/h4-5H,1-3H3,(H,14,17)(H,15,16)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 272.69 g/mol | CAS Common Chemistry |
| 272.688 g/mol | RDKit | |
| 272.056384576 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Cl)=NC=C1NC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(17)14-7-5-13-8(12)4-6(7)9(15)16/h4-5H,1-3H3,(H,14,17)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=KOSPRFUMGCNGFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-tert-Butoxycarbonylamino-2-chloroisonicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.01 Ų | RDKit |
| LogP | 2.7938 | RDKit |
| Molar Refractivity | 66.76810000000003 | RDKit |
