Identifiers & Physical Properties
| CAS No. | 3477-69-8 |
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| Molecular formula | C13H11N3O3 |
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| Average molar mass | 257.24 g/mol |
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| Monoisotopic mass | 257.08004122 g/mol |
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| SMILES | O=C(NN=Cc1ccc(O)cc1O)c1ccncc1 |
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| InChIKey | CKBWTRSIUARPEC-UHFFFAOYSA-N |
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| PubChem CID | 242591 |
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| ChEMBL | CHEMBL602784 |
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| EC No. | 683-846-9 |
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Chemical & Physical Properties
| XLogP | 1.1 |
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| Topological polar surface area | 94.8 |
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| Hydrogen bond donors | 3 |
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| Hydrogen bond acceptors | 5 |
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| Rotatable bonds | 3 |
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| Heavy atoms | 19 |
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| Formal charge | 0 |
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| Complexity | 329 |
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Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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