Ethyl 5-chloro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
Basic information
- CAS
351893-52-2- Standard SMILES
CCOC(=O)c1c[nH]c2c(C)ccc(Cl)c2c1=O- InChIKey
WTKGYGUNJMKMLV-UHFFFAOYSA-N- Molecular formula
- C13H12ClNO3
- Average molar mass
- 265.69 g/mol
- Monoisotopic mass
- 265.0505709
Names & identifiers
- Preferred name
- Ethyl 5-chloro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
- IUPAC
- ethyl 5-chloro-8-methyl-4-oxo-1H-quinoline-3-carboxylate
- English name
- 5-Chloro-4-hydroxy-8-methylquinoline-3-carboxylic acid ethyl ester
- Molecular formula
- C13H12ClNO3
- Molecular weight
- 265.69
Names & synonyms
351893-52-2ethyl 5-chloro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylateDTXSID20346518RefChem:344324DTXCID602975905-Chloro-4-hydroxy-8-methylquinoline-3-carboxylic acid ethyl esterethyl 5-chloro-4-hydroxy-8-methylquinoline-3-carboxylateethyl 5-chloro-8-methyl-4-oxo-1H-quinoline-3-carboxylateMFCD00844842ZINC18254715Ethyl 5-chloro-4-hydroxy-8-methyl-3-quinolinecarboxylate757217-30-4
Show more names
3-Quinolinecarboxylic acid, 5-chloro-4-hydroxy-8-methyl-, ethyl ester
WTKGYGUNJMKMLV-UHFFFAOYSA-NCBMicro_011812Oprea1_860967MLS000661103CHEMBL1734170HMS2650P04SMSF0013746Ethyl 5-chloro-1,4-dihydro-8-methyl-4-oxoquinoline-3-carboxylate
Database identifiers
- CAS
351893-52-2- PubChem CID
- 612975
- DTXSID
DTXSID20346518- ChEMBL
CHEMBL1734170
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 394
Physicochemical properties
- Boiling point
- 384.4 · 384.4±37.0 °C(Predicted)
- Density
- 1.343 · 1.343±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 2.03 · 2.03±0.50(Predicted)
- InChI
- 1S/C13H12ClNO3/c1-3-18-13(17)8-6-15-11-7(2)4-5-9(14)10(11)12(8)16/h4-6H,3H2,1-2H3,(H,15,16)
- InChIKey
- WTKGYGUNJMKMLV-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1cnc2c(C)ccc(Cl)c2c1O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · 3
- HS Code
- 2933499090 · 2933499090
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- 3
- hs_code
- 2933499090
- Storage Class
- 11 - Combustible Solids
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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