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Molecule
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
Identifiers
CAS Registry Number
171178-46-4
SMILES
CC(C)(C)OC(O)=Nc1cnc(Cl)cc1C(=O)O
InChI Key
KOSPRFUMGCNGFJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Tert-Butoxycarbonylamino-2-Chloroisonicotinic Acid Systematic Name
- 4-Pyridinecarboxylic acid, 2-chloro-5-[[(1,1-dimethylethoxy)carbonyl]amino]- Synonym
- 2-Chloro-5-[[(1,1-dimethylethoxy)carbonyl]amino]-4-pyridinecarboxylic acid Synonym
- 5-tert-Butoxycarbonylamino-2-chloroisonicotinic acid Synonym
- 5-[(tert-Butoxy)carbonylamino]-2-chloropyridine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.69 g/mol | CAS Common Chemistry |
| 272.688 g/mol | RDKit | |
| 272.685 g/mol | chempirical lib | |
| 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 |
| 91.48 Ų | chempirical lib | |
| LogP | 2.7938 | RDKit |
| Molar Refractivity | 66.76810000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 272.056384576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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.
External Resources
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MW = 272.69 g/mol. Edit any field — others recompute live.
