 |
7,8-Dimethoxy-3-(3-iodopropyl)-1,3-dihydro-2H-3-benzazepin-2-one
- Iupac Name:3-(3-iodopropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
- CAS No.: 148870-57-9
- Molecular Weight:387.2128
- Modify Date.: 2022-11-24 17:30
- Introduction:
A mixture of the chloride of formula (Ilia) (50.00 g; 169 mmol) and sodium iodide (32.75 g; 218 mmol) in methyl isobutyl ketone (375 ml) was heated to 117 - 118°C with stirring under an argon atmosphere. Reaction progress was monitored by HPLC. After completion, the reaction mixture was concentrated in vacuo and the residue was diluted with dichloro methane (375 ml) and water (190 ml). The organic layer was separated, washed with water (190 ml) and concentrated in vacuo. The residue was treated with methyl t- butyl ether (190 ml) and the resulting suspension was cooled to 0°C. After 1 hour of stirring at 0°C, the suspension was filtered, washed with methyl i-butyl ether (40 ml) and dried for two hour at 23°C/100 mbar to afford 60.10 g of yellowish solid (92percent yield).A mixture of 7, 8-dimethoxy-3 -[3 -chloropropyl]- 1, 3 -dihydro-2H-3 -benzazepin-2-one (40g) prepared as in Example 1, and acetone (320mL) was stirred for about 10mm and sodium iodide (20g) was added to it. The reaction mixture was stirred at about reflux temperature for about 24h. The reaction mixture was cooled to about room temperature, filtered and washed with acetone. The filtrate obtained was concentrated under reducedpressure to give a solid residue. The residue obtained was dissolved in dichioromethane (400rnL). The solution obtained was washed with aqueous sodium dithionate solution and demineralized water and was concentrated under reduce pressure. The solid obtained was recrystallized with acetone and then with acetonitrile and dried under vacuum.Yield: 44.5g (85percent); HPLC purity: > 95percent
View more+
1. Names and Identifiers
- 1.1 Name
- 7,8-Dimethoxy-3-(3-iodopropyl)-1,3-dihydro-2H-3-benzazepin-2-one
- 1.2 Synonyms
1,3-Dihydro-3-(3-iodopropyl)-7,8-dimethoxy-2H-3-benzazepin-2-one 2H-3-Benzazepin-2-one,1,3-dihydro-3-(3-iodopropyl)-7,8-dimethoxy- 3-(3-IODOPROPYL)-7,8-DIMETHOXY-1,3-DIHYDRO-2H-3-BENZAPINE-2-ONE 3-(3-Iodopropyl)-7,8-diMethoxy-1,3-dihydro-2H-3-benzazepin-2-one 3-(3-iodopropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one 7,8-Dimethoxy-3-(3-iodopropyl) 7,8-DiMethoxy-3-(3-iodopropyl)-1,3-dihydro-2H-3-benzazepin-2-on Ivabradine int
- 1.3 CAS No.
- 148870-57-9
- 1.4 CID
- 19092190
- 1.5 EINECS(EC#)
- 604-658-5
- 1.6 Molecular Formula
- C15H18INO3 (isomer)
- 1.7 Inchi
- InChI=1S/C15H18INO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3
- 1.8 InChkey
- VWPSZWNLEFZFQB-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- COC1=C(C=C2C=CN(C(=O)CC2=C1)CCCI)OC
- 1.10 Isomers Smiles
- COC1=C(C=C2C=CN(C(=O)CC2=C1)CCCI)OC
2. Properties
- 2.1 Density
- 1.513
- 2.1 Boiling point
- 504.5°C at 760 mmHg
- 2.1 Refractive index
- 1.592
- 2.1 Flash Point
- 258.9°C
- 2.1 Precise Quality
- 387.03300
- 2.1 PSA
- 38.77000
- 2.1 logP
- 2.82220
- 2.1 pKa
- -1.23±0.20(Predicted)
- 2.2 StorageTemp
- under inert gas (nitrogen or Argon) at 2–8 °C
3. Safety and Handling
- 3.1 Hazard Declaration
- H413
- 3.1 Caution Statement
- P273, P501
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4
2.2 GHS label elements, including precautionary statements
Pictogram(s) | No symbol. |
Signal word | No signal word. |
Hazard statement(s) | H413 May cause long lasting harmful effects to aquatic life |
Precautionary statement(s) | |
Prevention | P273 Avoid release to the environment. |
Response | none |
Storage | none |
Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Synthesis Route
148870-57-9Total: 2 Synthesis Route
7. Computational chemical data
- Molecular Weight: 387.2128g/mol
- Molecular Formula: C15H18INO3
- Compound Is Canonicalized: True
- XLogP3-AA: 2.9
- Exact Mass: 387.03314
- Monoisotopic Mass: 387.03314
- Complexity: 361
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 38.8
- Heavy Atom Count: 20
- 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: AAADceByMAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAABAAAAAABAAAAHgAgAAAADATDmAYyBoMABACIAiFWUAACCAAgIgAIiAEOiIgNJjKEtRuEMCIkxhGKqAeY3LLOoAABAAAQQABAAAIAACCAAAAAAAAAAA==
8. Recommended Suppliers
-
- Products:BMK,PMK,BDO,HGH,
Pharmaceutical Intermediates,
polypeptide,
Steroid,animal feed additive,
- Tel:86-371-15175993110
- Email:info1@hnruijiu.cn
-
- Products:My whatsapp:+86 13043111536 cas no.1451-82-7,79099-07-3,5449-12-7,5337-93-9,49851-31-2,288573-56-8
- Tel:86-311-13294182928
- Email:April@wh-xiju.com
-
- Products:Organic intermediates, Organic solvents,Cosmetic raw materials ...
- Tel:00-86-19930553744
- Email:Berry@hbzebo.com
-
- Products:pmk powder ;pmk oil ;bmk powder ;bmk oil ;Protonitazene hcl ; Bromazolam ; Metonitazene; 2-Bromo-4'-methylpropiophenone ;
- Tel:+8613073-165382-+8613102867802
- Email:luly@chbbest.com
-
- Products:5413-05-8 Ethyl 2-phenylacetoacetate; 20320-59-6/5449-12-7 BMK powder; 28578-16-7 Pmk glycidate; 79099-07-3 N-BOC-4-piperidone; 49851-31-2 2-bromo-1-phenylpentan-1-one; 288573-56-8
- Tel:86-27-18672397182
- Email:Selena@hanhong-api.com
9. Realated Product Infomation
-
73942-87-7
7,8-Dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one
-
866135-96-8
3-(2-CHLORO-6-FLUOROBENZYL)-7,8-DIMETHOXY-1,3-DIHYDRO-2H-3-BENZAZEPIN-2-ONE
-
887352-89-8
N-BENZYL-7,8-DIMETHOXY-2,3,4,5-TETRAHYDRO-2-BENZAZEPINE-3-ONE
-
85175-65-1
3-(3-Chloropropyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one
-
95469-38-8
7,8-DIMETHOXY-2,3,4,5-TETRAHYDRO-2-BENZAZEPINE
-
85175-85-5
8-METHOXY-1,3-DIHYDRO-2H-3-BENZAZEPIN-2-ONE
-
57184-68-6
1H-3-Benzazepin-2-amine, 7,8-dimethoxy-