1-Butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-{[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile
Basic information
- CAS
7065-23-8- Standard SMILES
CCCCn1c(N2CC(C)OC(C)C2)c(C=C2SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O- InChIKey
JIRYLAJQMZOESR-UHFFFAOYSA-N- Molecular formula
- C25H34N4O3S2
- Average molar mass
- 502.7 g/mol
- Monoisotopic mass
- 502.20723331
Names & identifiers
- Preferred name
- 1-Butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-{[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile
- IUPAC
- 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
- English name
- Ethyl 2-quinoxalinecarboxylate
- Molecular formula
- C11H10N2O2
- Molecular weight
- 202.21
Names & synonyms
DTXSID409908751-Butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-{[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-oxo-1,2-dihydropyridine-3-carbonitrileEthyl 2-quinoxalinecarboxylate2-Quinoxalinecarboxylic acid ethyl ester
Database identifiers
- CAS
7065-23-8- PubChem CID
- 5267136
- DTXSID
DTXSID40990875
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 1,010
Physicochemical properties
- Melting point
- 81 · 81-83 °C (lit.)
- Boiling point
- 316.5 · 316.5±22.0 °C(Predicted)
- Density
- 1.23 · 1.230±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 0.23 · 0.23±0.30(Predicted)
- form
- solid
- InChI
- 1S/C11H10N2O2/c1-2-15-11(14)10-7-12-8-5-3-4-6-9(8)13-10/h3-7H,2H2,1H3
- InChIKey
- HZMKSGSOBKQGJX-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1cnc2ccccc2n1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- target organs
- Respiratory system
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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 22-37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 2-quinoxalinecarboxylate may be used in chemical synthesis studies.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Ethyl 2-quinoxalinecarboxylate is a quinoxaline derivative.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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