Basic information
- CAS
873055-00-6- Standard SMILES
CCOC(=O)c1c[nH]c2c(c1=O)C(=O)CCC2- InChIKey
TWWYDAMKOZTNLB-UHFFFAOYSA-N- Molecular formula
- C12H13NO4
- Average molar mass
- 235.24 g/mol
- Monoisotopic mass
- 235.0844579
Names & identifiers
- Preferred name
- Ethyl 4,5-dioxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
- IUPAC
- ethyl 4,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
- English name
- Ethyl 4,5-dioxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
- Molecular formula
- C12H13NO4
- Molecular weight
- 235.24
Names & synonyms
873055-00-6ETHYL 4,5-DIOXO-1,4,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXYLATE4,5-dioxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid ethyl esterethyl 4,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylateSCHEMBL394742SCHEMBL7125438DTXSID60512139TWWYDAMKOZTNLB-UHFFFAOYSA-NDB-315984CS-0102400ethyl 4-hydroxy-5-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylateEthyl-4,5-dioxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Show more names
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-4,5-dioxo-, ethyl ester
4-Hydroxy-5,6,7,8-tetrahydro-5-oxo-3-quinolinecarboxylic Acid Ethyl Ester4-hydroxy-5-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid ethyl esterETHYL4,5-DIOXO-1,4,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXYLATE
Database identifiers
- CAS
873055-00-6- PubChem CID
- 12876362
- DTXSID
DTXSID60512139
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 72.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 459
Physicochemical properties
- Boiling point
- 412.1 · 412.1±45.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- -3.72 · -3.72±0.40(Predicted)
Chemistry & industry
Suppliers3 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
24 records
Compound notes
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