8-Benzyloxy-5-((R)-2-broMo-1-hydroxyethyl)-1H-quinolinone
- Iupac Name：5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
- CAS No.: 530084-79-8
- Molecular Weight：374.2285
- Modify Date.: 2022-11-23 11:31
- Introduction: 8-Benzyloxy-5-((R)-2-bromo-1-hydroxyethyl)-1H-quinolinone is used in the preparation of phenylethanolamine derivatives as β2 adrenoreceptor agonists. 8-Benzyloxy-5-((R)-2-broMo-1-hydroxyethyl)-1H-quinolinoneSupplier
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1. Names and Identifiers
- 1.1 Name
- 8-Benzyloxy-5-((R)-2-broMo-1-hydroxyethyl)-1H-quinolinone
- 1.2 Synonyms
(R)-8-(Benzyloxy)-5-(2-broMo-1-hydroxyethyl)quinolin-2(1H)-one (R)-8-Benzyloxy-5-(2-broMo-1-hydroxyethyl)carbostyril 2(1H)-Quinolinone 5-[(1R)-2-bromo-1-hydroxyethyl]-8-(phenylmethoxy)- 2(1H)-Quinolinone, 5-[(1R)-2-bromo-1-hydroxyethyl]-8-(phenylmethoxy)- 5-(2-BroMo-(R)-1-hydroxyethyl)-8-benzyloxy-2(1H)-quinolinone 5-[(1R)-2-BroMo-1-hydroxyethyl]-8-(phenylMethoxy)-2(1H)-quinolinone 8-(Benzylox 8-(Benzyloxy)-5-((1R)-2-bromo-1-hydroxyethyl)quinolin-2(1H)-one 8-Benzyloxy-5-((R)-2-broMo-1-hydroxyethyl)-1H-quinolin-2-one 8-Benzyloxy-5((R)-2-broMo-1-hydroxyethyl)-2-(1H)-quinoline 8-benzyloxy-5((R)-2-broMo-1-hydroxyethyl)-2-(1H-)-quinolinone
- 1.3 CAS No.
- 530084-79-8
- 1.4 CID
- 11530884
- 1.5 EINECS(EC#)
- 610-932-5
- 1.6 Molecular Formula
- C18H16BrNO3 (isomer)
- 1.7 Inchi
- InChI=1S/C18H16BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,20,22)/t15-/m0/s1
- 1.8 InChkey
- GNFMSZCSSUZAGV-HNNXBMFYSA-N
- 1.9 Canonical Smiles
- C1=CC=C(C=C1)COC2=C3C(=C(C=C2)C(CBr)O)C=CC(=O)N3
- 1.10 Isomers Smiles
- C1=CC=C(C=C1)COC2=C3C(=C(C=C2)[C@H](CBr)O)C=CC(=O)N3
2. Properties
- 2.1 Density
- 1.491
- 2.1 Boiling point
- 595.764°C at 760 mmHg
- 2.1 Refractive index
- 1.649
- 2.1 Flash Point
- 314.107°C
- 2.1 Precise Quality
- 373.03100
- 2.1 PSA
- 62.32000
- 2.1 logP
- 3.53540
- 2.1 Solubility
- 几乎不溶 (0.022 g/L) (25 oC),
- 2.2 Chemical Properties
- Light Brown Solid
- 2.3 pKa
- 10.78±0.70(Predicted)
3. Use and Manufacturing
- 3.1 Methods of Manufacturing
- To a mixture of tetrahydroffiran (1400 ml) and Bromo compound (100 g), R-methyl CBS (7.5 g) was slowly added at 25-30° C. under nitrogen atmosphere and cooled to 0-5° C., followed by the addition of Boron Dimethyl Sulfide complex (24.3 g) at 0-10° C. The reaction mass was stirred for 1-2 hr at 0-10° C. The progress of the reaction was monitored by HPLC. After the completionthe reaction, methanol (100 ml) was slowly added to the reaction mass for 30 minutes and stirred for 15 minutes0-10° C. The contents were distilled under vacuum attemperature of 40-45° C. and cooled to 25-30° C. The cooled reaction mixture was slowly added to hydrochloric acid solution at 25-30° C. and stirred for 1-2 hours at the same temperature. The resulted solid was filtered, washed with water (300 ml) and dried at 65-70° C. for 8 hours. percent Yield:95percent
- 3.2 Usage
- 8-Benzyloxy-5-((R)-2-bromo-1-hydroxyethyl)-1H-quinolinone is used in the preparation of phenylethanolamine derivatives as β2 adrenoreceptor agonists. 8-Benzyloxy-5-((R)-2-broMo-1-hydroxyethyl)-1H-quinolinoneSupplier
4. Safety and Handling
- 4.1 Hazard Declaration
- H318
- 4.1 Caution Statement
- P280, P305+P351+P338, P310
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
7. Synthesis Route
530084-79-8Total: 6 Synthesis Route
9. Other Information
- 9.0 Chemical Properties
- Light Brown Solid
- 9.1 Uses
- Used in the preparation of phenylethanolamine derivatives as β2 adrenoreceptor agonists.
10. Computational chemical data
- Molecular Weight: 374.2285g/mol
- Molecular Formula: C18H16BrNO3
- Compound Is Canonicalized: True
- XLogP3-AA: 2.7
- Exact Mass: 373.03136
- Monoisotopic Mass: 373.03136
- Complexity: 436
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 58.6
- Heavy Atom Count: 23
- Defined Atom Stereocenter Count: 1
- 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: AAADceB6MAAAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgBQCAABTByhmAIwxoLABgCIAiVSUACCCAAhIAAIiAAHTOgONiLEsZuHeCjk1BHY+Zew4LwOoAABQAASEABAAAKAACQgAAAAAAAAAA==
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