Basic information
- CAS
1695-02-9- Standard SMILES
CS(=O)CCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O- InChIKey
FTOHDWRUZIRPDU-UHFFFAOYSA-N- Molecular formula
- C11H13N3O7S
- Average molar mass
- 331.3 g/mol
- Monoisotopic mass
- 331.04742076
Names & identifiers
- Preferred name
- DL-2-(2,4-Dinitroanilino)-4-(methylsulphinyl)butyric acid
- IUPAC
- 2-(2,4-dinitroanilino)-4-methylsulfinylbutanoic acid
- English name
- N-2,4-Dnp-DL-methionine sulfoxide
- Molecular formula
- C11H13N3O7S
- Molecular weight
- 331.3
Names & synonyms
1695-02-9DL-2-(2,4-Dinitroanilino)-4-(methylsulphinyl)butyric acid2-(2,4-dinitroanilino)-4-methylsulfinylbutanoic acidDNP-DL-methionine sulfoxideN-2,4-Dnp-DL-methionine sulfoxideFTOHDWRUZIRPDU-UHFFFAOYSA-NEINECS 216-910-8SCHEMBL3486410DTXSID00937640DB-043790NS000461352-(2,4-Dinitroanilino)-4-(methanesulfinyl)butanoic acid
Show more names
n-(2,4-dinitrophenyl)-dl-methionine sulfoxide2-(2,4-dinitroanilino)-4-methylsulfinyl-butyric acid2-[(2,4-dinitrophenyl)amino]-4-methylsulfinyl-butanoic acidButanoic acid, 2-[(2,4-dinitrophenyl)amino]-4-(methylsulfinyl)-
2-((2,4-Dinitrophenyl)amino)-4-(methylsulfinyl)butanoic acid
Database identifiers
- CAS
1695-02-9- PubChem CID
- 102676
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 177 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 462
Physicochemical properties
- Boiling point
- 694.1 · 694.1±55.0 °C(Predicted)
- Density
- 1.631 · 1.631±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- pka
- 3.31 · 3.31±0.10(Predicted)
- WGK Germany
- 3 · 3
Safety & regulation
Safety data
- wgk
- 3
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
江苏洪珉药业有限公司18221292452 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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