Ethyl 4,5-dioxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

HCID 12876362

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

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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