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7,8-DIHYDROISOQUINOLIN-5(6H)-ONE is a chemical compound that belongs to the isoquinoline family. It is characterized by its white to off-white solid appearance and solubility in organic solvents such as chloroform and ethanol. 7,8-DIHYDROISOQUINOLIN-5(6H)-ONE has been studied for its potential pharmacological properties, making it a promising candidate in the fields of medicinal chemistry and drug discovery due to its unique fused ring system.

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  • 21917-86-2 Structure
  • Basic information

    1. Product Name: 7,8-DIHYDROISOQUINOLIN-5(6H)-ONE
    2. Synonyms: 7,8-DIHYDROISOQUINOLIN-5(6H)-ONE;5(6H)-isoquinoline,7,8-dihydro;5(6H)-Isoquinolinone,7,8-dihydro-;7,8-Dihydro-5(6H)-isoquinolinone;7,8-DIHYDRO-6H-ISOQUINOLIN-5-ONE;5,6,7,8-tetrahydroisoquinolin-5-one;7,8-DihydroisoquiNAlin-5(6H)-one
    3. CAS NO:21917-86-2
    4. Molecular Formula: C9H9NO
    5. Molecular Weight: 147.17
    6. EINECS: N/A
    7. Product Categories: Isoquinoline Derivertives
    8. Mol File: 21917-86-2.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 287.395 °C at 760 mmHg
    3. Flash Point: 135.247 °C
    4. Appearance: /
    5. Density: 1.168 g/cm3
    6. Vapor Pressure: 0.002mmHg at 25°C
    7. Refractive Index: 1.569
    8. Storage Temp.: Sealed in dry,Room Temperature
    9. Solubility: N/A
    10. PKA: 3.75±0.20(Predicted)
    11. CAS DataBase Reference: 7,8-DIHYDROISOQUINOLIN-5(6H)-ONE(CAS DataBase Reference)
    12. NIST Chemistry Reference: 7,8-DIHYDROISOQUINOLIN-5(6H)-ONE(21917-86-2)
    13. EPA Substance Registry System: 7,8-DIHYDROISOQUINOLIN-5(6H)-ONE(21917-86-2)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 21917-86-2(Hazardous Substances Data)

21917-86-2 Usage

Uses

Used in Pharmaceutical Synthesis:
7,8-DIHYDROISOQUINOLIN-5(6H)-ONE is used as a precursor in the synthesis of various pharmaceuticals and natural products. Its unique chemical structure allows for the development of new compounds with potential therapeutic applications.
Used in Medicinal Chemistry:
In the field of medicinal chemistry, 7,8-DIHYDROISOQUINOLIN-5(6H)-ONE is used as an intermediate in the synthesis of various bioactive compounds. Its potential role in the development of new drugs makes it an important compound for further research and exploration.
Used in Drug Discovery:
7,8-DIHYDROISOQUINOLIN-5(6H)-ONE has potential applications in drug discovery due to its interesting chemical structure and pharmacological properties. It may contribute to the identification and development of novel therapeutic agents for various medical conditions.
Used in Organic Chemistry Research:
The unique fused ring system of 7,8-DIHYDROISOQUINOLIN-5(6H)-ONE makes it an intriguing candidate for further study in the field of organic chemistry. Its properties and reactivity can provide valuable insights into the development of new synthetic methods and the understanding of chemical reactions involving isoquinoline compounds.

Check Digit Verification of cas no

The CAS Registry Mumber 21917-86-2 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 2,1,9,1 and 7 respectively; the second part has 2 digits, 8 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 21917-86:
(7*2)+(6*1)+(5*9)+(4*1)+(3*7)+(2*8)+(1*6)=112
112 % 10 = 2
So 21917-86-2 is a valid CAS Registry Number.
InChI:InChI=1/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h4-6H,1-3H2

21917-86-2SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 16, 2017

Revision Date: Aug 16, 2017

1.Identification

1.1 GHS Product identifier

Product name 7,8-dihydro-6H-isoquinolin-5-one

1.2 Other means of identification

Product number -
Other names 5-oxo-5,6,7,8-tetrahydroisoquinoline

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:21917-86-2 SDS

21917-86-2Relevant articles and documents

Molecular solar thermal systems-control of light harvesting and energy storage by protonation/deprotonation

Kilde, Martin Dr?hse,Arroyo, Paloma Garcia,Gertsen, Anders S.,Mikkelsen, Kurt V.,Nielsen, Mogens Br?ndsted

, p. 6356 - 6364 (2018)

Molecular solar thermal (MOST) systems that undergo photoisomerizations to long-lived, high-energy forms present one approach of addressing the challenge of solar energy storage. For this approach to mature, photochromic molecules which can absorb at the right wavelengths and which can store a sufficient amount of energy in a controlled time period have to be developed. Here we show in a combined experimental and theoretical study that incorporation of a pyridyl substituent onto the dihydroazulene/vinylheptafulvene photo-/thermoswitch results in molecules whose optical properties, energy-releasing back-reactions and energy densities can be controlled by protonation/deprotonation. The work thus presents a proof-of-concept for using acid/base to control the properties of MOST systems.

A convenient synthesis of 7,8-dihydroisoquinolin-5(6H)-one

Lardenois,Frost,Dargazanli,George

, p. 2305 - 2308 (1996)

A new high-yield two step synthesis of 7,8-dihydroisoquinolin-5(6H)-one (3) from 5,6,7,8-tetrahydroisoquinoline (1) is described.

Combined Iron/Hydroxytriazole Dual Catalytic System for Site Selective Oxidation Adjacent to Azaheterocycles

Cooper, Julian C.,Luo, Chaosheng,Kameyama, Ryohei,Van Humbeck, Jeffrey F.

supporting information, p. 1243 - 1246 (2018/02/09)

This report details a new method for site-selective methylene oxidation adjacent to azaheterocycles. A dual catalysis approach, utilizing both an iron Lewis acid and an organic hydroxylamine catalyst, proved highly effective. We demonstrate that this method provides complementary selectivity to other known catalytic approaches and represents an improvement over current heterocycle-selective reactions that rely on stoichiometric activation.

Synthesis and Antiproliferative Activity of Some Ellipticine-Like 11H-Pyrido[a]carbazole Derivatives

Ferlin, Maria Grazia,Gia, Ornella,DallaVia, Lisa

experimental part, p. 1872 - 1883 (2012/07/03)

Some modified 11H-pyrido[a]carbazoles (11H-PyC) and their corresponding tetrahydro derivatives (11H-THPyC) were prepared. A common multistep pathway characterized by conventional reactions, including a Fischer-indole-type synthesis, yielded the tetracycli

PYRAZOLOISOQUINOLINE DERIVATIVES

-

Page/Page column 33, (2010/11/27)

New compounds of formula I, wherein the meanings for the various substituents are as disclosed in the description. These compounds are useful as p38 kinase inhibitors. (I)

CYCLOALKANOPYRIDINE DERIVATIVE

-

Page/Page column 35, (2010/11/24)

Provided are cycloalkanopyridine derivatives of formula [I]: [wherein the symbols are the same as those stated in the description]. The compounds act as a nociceptin receptor antagonist, and are useful as medicines for diseases associated with a nociceptin receptor, for example, as a reliever against tolerance to a narcotic analgesic; a reliever against dependence on or addiction to a narcotic analgesic; an analgesic enhancer; an antiobesitic or appetite suppressor; a treating or prophylactic agent for cognitive impairment and dementia/amnesia; an agent for treating developmental cognitive abnormality; a remedy for schizophrenia; an agent for treating neurodegenerative diseases; an anti-depressant or treating agent for affective disorder; a treating or prophylactic agent for diabetes insipidus; a treating or prophylactic agent for polyuria; or a remedy for hypotension.

Imidiazoles having reduced side effects

-

, (2008/06/13)

Methods and compounds for the treatment of conditions including pain, particularly chronic pain, glaucoma or elevated intraocular pressure with reduced cardiovascular or sedative side effects. Also included are methods of making and using such compounds.

Compounds and method of treatment having agonist-like activity selective at alpha 2B or 2B/2C adrenergic receptors

-

, (2008/06/13)

Methods and compounds for the treatment of conditions including pain, particularly chronic pain, glaucoma or elevated intraocular pressure with reduced cardiovascular or sedative side effects. Also included are methods of making and using such compounds.

Compounds and method of treatment having agonist-like activity selective at alpha 2B or 2B / 2C adrenergic receptors

-

, (2008/06/13)

Compounds having adrenergic activity which are a selective agonists for one or both of the α2B and α2c adrenoceptor receptor subtypes in preference to the α2A adrenoceptor receptor subtype; the active compound being selected from the group consisting of compounds having the formula 1wherein the dotted lines represent optional bonds provided that two double bonds may not share a common carbon atom; R is H or lower alkyl; X is S or C(H)R1, wherein R1 is H or lower alkyl, but R1 is absent when the bond between X and the ring represented by 2is a double bond; Y is O, N, S, (CR12)y, wherein y is an integer of from 1 to 3, —CH=CH— or —Y1CH2—, wherein Y1 is O, N or S; x is an integer of 1 or 2, wherein x is 1 when R2, R3 or R4 is bound to an unsaturated carbon atom and x is 2 when R2, R3 or R4 is bonded to a saturated carbon atom; R2 is H, lower alkyl, halogen, hydroxy, lower alkoxy, lower alkenyl, acyl or lower alkynyl, or, when attached to a saturated carbon atom, R2 may be oxo; R3 and R4 are, each, H, lower alkyl, halogen, lower alkenyl, acyl, lower alkynyl, aryl, heteroaryl, or sub stituted aryl or heteroaryl, wherein said substituent is halogen, lower alkyl, lower alkoxy, lower alkenyl, acyl, lower alkynyl, nitro, cyano, trifluoromethyl, hydroxy, or phenyl or, together, are —(C(R2)x)z—; —Y1(C(R2)x)z′—; —Y1(C(R2)x)y Y1—; —(C(R2)x)—Y1—(C(R2)x)—; —(C(R2)x)—Y1—(C(R2)x)—(C(R2)x)— and —Y1—(C(R2)x)—Y1—(C(R2)x)— wherein z is an integer of from 3 to 5, z′ is an integer of from 2 to 4 and x and y are as defined above, and further either end of each of these divalent moieties may attach at either R3 or R4 to form a condensed ring structure and the rings formed may be totally unsaturated, partially unsaturated, or totally saturated; and being useful for treating muscle spasticity including hyperactive micturition, diarrhea, diuresis, withdrawal syndromes, pain including neuropathic pain, neurodegenerative diseases, memory and cognition deficits, psychoses including manic disorders and anxiety, hypertension, cardiac ischemia, congestive heart failure, and nasal congestion without sedating or cardiovascular side effects.

Iodine(V) reagents in organic synthesis. Part 4. o-Iodoxybenzoic acid as a chemospecific tool for single electron transfer-based oxidation processes

Nicolaou,Montagnon,Baran,Zhong

, p. 2245 - 2258 (2007/10/03)

o-Iodoxybenzoic acid (IBX), a readily available hypervalent iodine(V) reagent, was found to be highly effective in carrying out oxidations adjacent to carbonyl functionalities (to form α, β-unsaturated carbonyl compounds) and at benzylic and related carbon centers (to form conjugated aromatic carbonyl systems). Mechanistic investigations led to the conclusion that these new reactions are initiated by single electron transfer (SET) from the substrate to IBX to form a radical cation which reacts further to give the final products. Fine-tuning of the reaction conditions allowed remarkably selective transformations within multifunctional substrates, elevating the status of this reagent to that of a highly useful and chemoselective oxidant.

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