3-Benzylsydnone-4-acetamide
Basic information
- CAS
14504-15-5- Standard SMILES
NC(=O)Cc1c([O-])on[n+]1Cc1ccccc1- InChIKey
GPEINOHASDVYFS-UHFFFAOYSA-N- Molecular formula
- C11H11N3O3
- Average molar mass
- 233.22 g/mol
- Monoisotopic mass
- 233.08004122
Overview
anti-inflammatory agent also capable of inducing hepatoma & liver cirrhosis; structure
Names & identifiers
- Preferred name
- 3-Benzylsydnone-4-acetamide
- IUPAC
- 4-(2-amino-2-oxoethyl)-3-benzyloxadiazol-3-ium-5-olate
- English name
- 3-Benzyl-4-carbamoylmethylsydnone
- Molecular formula
- C11H11N3O3
- Molecular weight
- 0
Names & synonyms
3-Benzylsydnone-4-acetamide14504-15-5KD7SW2CG9VDTXSID5020158RefChem:93080DTXCID50158CCRIS 4544Sydnone-4-acetamide, 3-benzyl-BRN 57942304-(2-amino-2-oxoethyl)-3-benzyl-1,2,3-oxadiazol-3-ium-5-olateSydnone, 3-benzyl-4-carbamoylmethyl-4-(2-amino-2-oxoethyl)-3-benzyloxadiazol-3-ium-5-olate
Show more names
3-Benzyl-4-carbamoylmethylsydnone
Sydnone, 3-benzyl-4-(carbamoylmethyl)-UNII-KD7SW2CG9VSydnone, 4-(2-amino-2-oxoethyl)-3-(phenylmethyl)-4-(2-amino-2-oxoethyl)-3-(phenylmethyl)-1,2,3-oxadiazol-3-ium-5-olate1,2,3-Oxadiazolium, 4-(2-amino-2-oxoethyl)-5-hydroxy-3-(phenylmethyl)-, inner salt
Database identifiers
- CAS
14504-15-5- PubChem CID
- 84482
- DTXSID
DTXSID5020158- UNII
- KD7SW2CG9V
- Nikkaji
- J191.890G
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 96.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Boiling point
- 375.46 °C · 375.46°C (rough estimate)
- Density
- 1.2752 · 1.2752 (rough estimate)
- refractive index
- 1.493 · 1.4930 (estimate)
- FDA UNII
- 7 SW2CG9V · KD7SW2CG9V
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 4450 mg/kg GANNA2 65,273,74
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orl-rat: 4450 mg/kg GANNA2 65,273,74
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Related reactions
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Compound notes
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