QUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER
- Iupac Name：ethyl quinoline-3-carboxylate
- CAS No.: 50741-46-3
- Molecular Weight：201.225
- Modify Date.: 2022-11-22 15:58
1. Names and Identifiers
- 1.1 Name
- QUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER
- 1.2 Synonyms
3-Carbethoxyquinoline 3-Quinolinecarboxylic acid ethyl ester ETHYL 3-QUINOLINE CARBOXYLATE ethyl quinoline-3-carboxylate NSC 136914 QUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER RARECHEM AL BI 0675
- 1.3 CAS No.
- 50741-46-3
- 1.4 CID
- 282842
- 1.5 Molecular Formula
- C12H11NO2 (isomer)
- 1.6 Inchi
- InChI=1S/C12H11NO2/c1-2-15-12(14)10-7-9-5-3-4-6-11(9)13-8-10/h3-8H,2H2,1H3
- 1.7 InChkey
- OTTDACPMYLDVTL-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCOC(=O)C1=CC2=CC=CC=C2N=C1
- 1.9 Isomers Smiles
- CCOC(=O)C1=CC2=CC=CC=C2N=C1
2. Properties
- 2.1 Density
- 1.175
- 2.1 Melting point
- 63-67?°C(lit.)
- 2.1 Boiling point
- 120?°C0.4?mm Hg(lit.)
- 2.1 Refractive index
- 1.6
- 2.1 Flash Point
- 140.8°C
- 2.1 Precise Quality
- 201.07900
- 2.1 PSA
- 39.19000
- 2.1 logP
- 2.41150
- 2.1 pKa
- 3.21±0.11(Predicted)
- 2.2 StorageTemp
- Sealed in dry,Room Temperature
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- 36/37/38
- 3.1 Safety Statements
- 26-36
- 3.1 Hazard Declaration
- H315-H319-H335
- 3.1 RIDADR
- NONH for all modes of transport
- 3.1 Caution Statement
- P261-P305 + P351 + P338
- 3.1 WGK Germany
- 3
5. Synthesis Route
50741-46-3Total: 8 Synthesis Route
7. Computational chemical data
- Molecular Weight: 201.225g/mol
- Molecular Formula: C12H11NO2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 201.078978594
- Monoisotopic Mass: 201.078978594
- Complexity: 230
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 39.2
- Heavy Atom Count: 15
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAAAAAADAjhngY+yPIIFACoAzT3TACCgCA1AiAI2CE4bNgIJvrAtZmGMYhmwAHI6ceY2eOeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
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9. Realated Product Infomation
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