Basic information
- CAS
88779-76-4- Standard SMILES
CCN(CCCC(=O)OCCOc1ccccc1)c1ccc(N=Nc2ncc([N+](=O)[O-])s2)c(C)c1- InChIKey
XDKLQYCSINDDEL-UHFFFAOYSA-N- Molecular formula
- C24H27N5O5S
- Average molar mass
- 497.6 g/mol
- Monoisotopic mass
- 497.17329015
Names & identifiers
- Preferred name
- 2-phenoxyethyl 4-[N-ethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]butanoate
- IUPAC
- 2-phenoxyethyl 4-[N-ethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]butanoate
- English name
- 4-[N-Ethyl-4-(5-nitro-2-thiazolylazo)-3-methylanilino]butyric acid 2-phenoxyethyl ester
- Molecular formula
- C24H27N5O5S
- Molecular weight
- 497.57
Names & synonyms
XDKLQYCSINDDEL-UHFFFAOYSA-N4-[N-Ethyl-4-(5-nitro-2-thiazolylazo)-3-methylanilino]butyric acid 2-phenoxyethyl ester4-[N-Ethyl-3-methyl-4-(5-nitrothiazol-2-ylazo)anilino]butyric acid 2-phenoxyethyl ester2-phenoxyethyl 4-[N-ethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]butanoate
Database identifiers
- CAS
88779-76-4- PubChem CID
- 90477004
- Nikkaji
- J60.895E
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 13
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 688
Physicochemical properties
- Boiling point
- 658.529 · 658.529±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.288 · 1.288±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.925 · 2.925±0.50(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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