Basic information
- CAS
883792-37-8- Standard SMILES
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(Cl)c1- InChIKey
LXEHVFMNCSPGTB-UHFFFAOYSA-N- Molecular formula
- C21H24ClNO4
- Average molar mass
- 389.9 g/mol
- Monoisotopic mass
- 389.1393859
Names & identifiers
- Preferred name
- Methyl 4-(3-chloro-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
- IUPAC
- methyl 4-(3-chloro-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
- English name
- Methyl 4-(3-chloro-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
- Molecular formula
- C21H24ClNO4
- Molecular weight
- 389.87
Names & synonyms
GEO-03615AKOS024325496METHYL 4-(3-CHLORO-4-METHOXYPHENYL)-2,7,7-TRIMETHYL-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBOXYLATEMethyl 4-(3-chloro-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate3-Quinolinecarboxylic acid, 4-(3-chloro-4-methoxyphenyl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-, methyl ester
Database identifiers
- CAS
883792-37-8- PubChem CID
- 4054445
- EC Number
- 146-405-7
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 709
Physicochemical properties
- Boiling point
- 519.461 · 519.461±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.262 · 1.262±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.187 · 1.187±0.70(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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