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| Name |
3-benzyl-4-carbamoylmethylsydnone |
EINECS | N/A |
| CAS No. | 14504-15-5 | Density | 1.2752 (rough estimate) |
| PSA | 91.12000 | LogP | 0.61270 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C11H11 N3 O3 | Boiling Point | 375.46°C (rough estimate) |
| Molecular Weight | 233.227 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Mildly toxic by ingestion. Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits toxic fumes of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Sydnone,3-benzyl-4-(carbamoylmethyl)- (8CI); Sydnone, 4-(2-amino-2-oxoethyl)-3-(phenylmethyl)-;3-Benzylsydnone-4-acetamide |
3-benzyl-4-carbamoylmethylsydnone Chemical Properties
IUPAC Name: 4-(2-amino-2-oxoethyl)-3-benzyloxadiazol-3-ium-5-olate
Synonyms of 3-benzyl-4-carbamoylmethylsydnone (CAS NO.14504-15-5): 3-Benzylsydnone-4-acetamide ; BRN 5794230 ; CCRIS 4544 ; Sydnone-4-acetamide, 3-benzyl- ; Sydnone, 3-benzyl-4-carbamoylmethyl-
CAS NO: 14504-15-5
Molecular Formula of 3-benzyl-4-carbamoylmethylsydnone (CAS NO.14504-15-5): C11H11N3O3
Molecular Weight: 233.2233
Molecular Structure:
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H bond acceptors: 6
H bond donors: 3
Freely Rotating Bonds: 5
Polar Surface Area of 3-benzyl-4-carbamoylmethylsydnone (CAS NO.14504-15-5): 70.45 Å2
SMILES: [O-]c1on[n+](c1CC(=O)N)Cc2ccccc2
InChI: InChI=1/C11H11N3O3/c12-10(15)6-9-11(16)17-13-14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2-,12,13,15,16)
InChIKey: GPEINOHASDVYFS-UHFFFAOYAL
Std. InChI: InChI=1S/C11H11N3O3/c12-10(15)6-9-11(16)17-13-14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2-,12,13,15,16)
Std. InChIKey: GPEINOHASDVYFS-UHFFFAOYSA-N
3-benzyl-4-carbamoylmethylsydnone Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 4450mg/kg (4450mg/kg) | Gann. Japanese Journal of Cancer Research. Vol. 65, Pg. 273, 1974. |
3-benzyl-4-carbamoylmethylsydnone Safety Profile
Mildly toxic by ingestion. Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits toxic fumes of NOx.
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