Identifiers & Physical Properties
| CAS No. | 7298-84-2 |
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| Molecular formula | C9H18N2O3 |
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| Average molar mass | 202.25 g/mol |
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| Monoisotopic mass | 202.13174244 g/mol |
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| SMILES | CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O |
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| InChIKey | HSQGMTRYSIHDAC-BQBZGAKWSA-N |
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| PubChem CID | 81721 |
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| ChEMBL | CHEMBL541207 |
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| ChEBI | CHEBI:73527 |
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| EC No. | 230-737-5 |
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| DTXSID | DTXSID60884368 |
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Chemical & Physical Properties
| XLogP | -2.8 |
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| Topological polar surface area | 92.4 |
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| Hydrogen bond donors | 3 |
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| Hydrogen bond acceptors | 4 |
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| Rotatable bonds | 5 |
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| Heavy atoms | 14 |
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| Formal charge | 0 |
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| Complexity | 216 |
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| Chemical classes | Biological Agents -> Amino Acids and Derivatives |
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| LogP (partition coefficient) | -2.13 |
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| Physical Description | White powder[Sigma-Aldrich MSDS]Solid |
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| Collision Cross Section | 148.09 Ų [M+K]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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Safety & Regulations
| Hazards summary | May cause irritationMay cause skin sensitization (based on QSAR modeling)[Sigma-Aldrich MSDS] Search for 7298-84-2 AND (allergic OR dermatitis OR sensitizer OR sensitization OR sensitisation) = no results[PubMed] |
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