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4-(2,3-Dihydro-1H-indol-1-yl)-4-oxobutanoic Acid, with the CAS number 105105-00-8, is a chemical compound that features a 2,3-dihydro-indol-1-yl group attached to a 4-oxobutanoic acid backbone. This structure is of interest in the field of biological studies and medicinal chemistry due to its potential interactions with biological systems.

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  • 105105-00-8 Structure
  • Basic information

    1. Product Name: 4-(2,3-DIHYDRO-INDOL-1-YL)-4-OXO-BUTYRIC ACID
    2. Synonyms: TIMTEC-BB SBB000588;BUTTPARK 22\07-40;4-(2,3-DIHYDRO-INDOL-1-YL)-4-OXO-BUTYRIC ACID;AKOS BB/0055;1-(3-CARBOXYPROPIONYL) INDOLINE;4-(indolin-1-yl)-4-oxobutanoic acid
    3. CAS NO:105105-00-8
    4. Molecular Formula: C12H13NO3
    5. Molecular Weight: 219.24
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 105105-00-8.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 503.2±43.0 °C(Predicted)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.301±0.06 g/cm3(Predicted)
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: N/A
    9. PKA: 4.53±0.17(Predicted)
    10. CAS DataBase Reference: 4-(2,3-DIHYDRO-INDOL-1-YL)-4-OXO-BUTYRIC ACID(CAS DataBase Reference)
    11. NIST Chemistry Reference: 4-(2,3-DIHYDRO-INDOL-1-YL)-4-OXO-BUTYRIC ACID(105105-00-8)
    12. EPA Substance Registry System: 4-(2,3-DIHYDRO-INDOL-1-YL)-4-OXO-BUTYRIC ACID(105105-00-8)
  • Safety Data

    1. Hazard Codes: Xi
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: IRRITANT
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 105105-00-8(Hazardous Substances Data)

105105-00-8 Usage

Uses

Used in Biological Studies:
4-(2,3-Dihydro-1H-indol-1-yl)-4-oxobutanoic Acid is used as a screening agent for identifying and studying LsrK kinase inhibitors. This application is crucial in the development of new therapeutic agents targeting specific kinases, which are key regulatory enzymes in various cellular processes.
Used in Pharmaceutical Research:
In the pharmaceutical industry, 4-(2,3-Dihydro-1H-indol-1-yl)-4-oxobutanoic Acid serves as a lead compound for the design and synthesis of novel inhibitors targeting LsrK kinase. 4-(2,3-DIHYDRO-INDOL-1-YL)-4-OXO-BUTYRIC ACID's structure provides a foundation for medicinal chemists to modify and optimize its properties to enhance its efficacy and selectivity as a kinase inhibitor.
Used in Drug Discovery:
4-(2,3-Dihydro-1H-indol-1-yl)-4-oxobutanoic Acid is utilized in drug discovery processes to explore its potential as a therapeutic agent. Its unique structure may offer new avenues for treating diseases where LsrK kinase plays a significant role, such as certain types of cancer or inflammatory conditions.
Overall, 4-(2,3-Dihydro-1H-indol-1-yl)-4-oxobutanoic Acid is a valuable compound in the realm of biological research and pharmaceutical development, with its primary applications centered around the identification and development of LsrK kinase inhibitors.

Check Digit Verification of cas no

The CAS Registry Mumber 105105-00-8 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,0,5,1,0 and 5 respectively; the second part has 2 digits, 0 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 105105-00:
(8*1)+(7*0)+(6*5)+(5*1)+(4*0)+(3*5)+(2*0)+(1*0)=58
58 % 10 = 8
So 105105-00-8 is a valid CAS Registry Number.

105105-00-8SDS

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 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid

1.2 Other means of identification

Product number -
Other names 4-Indolin-1-yl-4-oxo-buttersaeure

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:105105-00-8 SDS

105105-00-8Relevant articles and documents

Convenient synthesis of 7-hydroxyindole

Ishiyama, Kazunao,Yamada, Yasuhiro

, p. 1021 - 1022 (2005)

7-Hydroxyindole, the key building block for the synthesis of AJ-9677 1, was prepared from indoline in six steps in 36% overall yield. AJ-9677 1 is a potent and selective adrenaline β3-agonist being considered as a clinical candidate to treat obesity in those who are suffering from diabetes.

Structural Insights into Notum Covalent Inhibition

Zhao, Yuguang,Svensson, Fredrik,Steadman, David,Frew, Sarah,Monaghan, Amy,Bictash, Magda,Moreira, Tiago,Chalk, Rod,Lu, Weixian,Fish, Paul V.,Jones, E. Yvonne

, p. 11354 - 11363 (2021/08/16)

The carboxylesterase Notum hydrolyzes a palmitoleate moiety from Wingless/Integrated(Wnt) ligands and deactivates Wnt signaling. Notum inhibitors can restore Wnt signaling which may be of therapeutic benefit for pathologies such as osteoporosis and Alzhei

Lactam derivative as well as preparation method and medical application thereof

-

Paragraph 0116-0126, (2020/12/30)

The invention relates to lactam derivatives, and a preparation method and medical application thereof. Specifically, the invention relates to lactam derivatives as shown in a general formula (I), a preparation method of the lactam derivatives, pharmaceuti

INDOLINE SCAFFOLD SHP-2 INHIBITORS AND CANCER TREATMENT METHOD

-

Page/Page column 46-47, (2010/04/03)

The subject invention concerns methods and compounds for inhibiting Shp2. In one embodiment, a compound of the invention has a chemical structure as shown in formula I or II: wherein X, Y, and Z are independently N or S; R1 is cycloalkyl, heter

Design, synthesis, and discovery of 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives: A novel series of mixed dopamine D2/D4 receptor antagonist

Zhao, He,Zhang, Xiaoyan,Hodgetts, Kevin,Thurkauf, Andrew,Hammer, Jack,Chandrasekhar, Jayaraman,Kieltyka, Andrzej,Brodbeck, Robbin,Rachwal, Stanislaw,Primus, Renee,Manly, Charles

, p. 701 - 704 (2007/10/03)

5-Piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives were designed, synthesized, and identified as a new series of mixed dopamine D2/D4 receptor antagonists. This series featured a rigid tricyclic ring system

Rational Design of an Indolebutanoic Acid Derivative as a Novel Aldose Reductase Inhibitor Based on Docking and 3D QSAR Studies of Phenethylamine Derivatives

Sun, Won Suck,Park, Yoon Sun,Yoo, Jakyung,Park, Ki Duk,Kim, Sung Han,Kim, Jung-Han,Park, Hyun-Ju

, p. 5619 - 5627 (2007/10/03)

A series of 45 phenethylamine derivatives were synthesized and evaluated for their inhibitory activity against pig kidney aldose reductase (ALR2, EC 1.1.1.21). Their IC50 values ranged from 400 μM to 24 μM. The binding modes of compounds at the active site of ALR2 were examined using flexible docking. The results indicated that phenethylamine derivatives nicely fit into the active pocket of ALR2 by forming various hydrogen bonding and hydrophobic interactions. 3D-QSAR analysis was also conducted using FlexX-docked alignment of the compounds. The best prediction was obtained by CoMSIA combined with hydrophobic and hydrogen bond donor/acceptor field (q 2 = 0.557, r2 = 0.934). A new derivative, 4-oxo-4-(4-hydroxyindole)butanoic acid, was designed, taking into account the CoMSIA field and the binding mode derived by FlexX docking. This rationally designed compound exhibits an ALR2 inhibition with an IC50 value of 7.4 μM, which compares favorably to that of a well-known ALR2 inhibitor, tolrestat (IC50 = 16 μM) and represents a potency approximately 240-fold higher than that of an original phenethylamine lead compound, YUA001.

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