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2-TERT-BUTOXYCARBONYLAMINO-3-PYRIDIN-3-YL-PROPIONIC ACID is a chemical compound with the molecular formula C14H20N2O4. It is a derivative of pyridine and propionic acid, featuring a tert-butoxycarbonyl (Boc) protecting group. 2-TERT-BUTOXYCARBONYLAMINO-3-PYRIDIN-3-YL-PROPIONIC ACID is widely recognized for its role as a building block in the synthesis of pharmaceuticals and other organic molecules, serving as a reagent in organic chemistry to introduce the pyridine-3-yl-propionic acid moiety into various molecules. Its unique structure and properties render it a valuable asset for researchers and chemists in the realms of organic synthesis and drug discovery, with potential applications in medicinal chemistry for the development of new therapeutic agents.

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  • 105454-25-9 Structure
  • Basic information

    1. Product Name: 2-TERT-BUTOXYCARBONYLAMINO-3-PYRIDIN-3-YL-PROPIONIC ACID
    2. Synonyms: 2-TERT-BUTOXYCARBONYLAMINO-3-PYRIDIN-3-YL-PROPIONIC ACID;BOC-3-(3-PYRIDYL)-DL-ALANINE;RARECHEM AK ML 0055;2-(tert-butoxycarbonylaMino)-3-(pyridin-3-yl)propanoic acid;3-Pyridinepropanoicacid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-(9CI)
    3. CAS NO:105454-25-9
    4. Molecular Formula: C13H18N2O4
    5. Molecular Weight: 266.29
    6. EINECS: N/A
    7. Product Categories: pharmacetical
    8. Mol File: 105454-25-9.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 452.9±40.0 °C(Predicted)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.200±0.06 g/cm3(Predicted)
    6. Refractive Index: N/A
    7. Storage Temp.: 2-8°C
    8. Solubility: N/A
    9. PKA: 3.43±0.10(Predicted)
    10. CAS DataBase Reference: 2-TERT-BUTOXYCARBONYLAMINO-3-PYRIDIN-3-YL-PROPIONIC ACID(CAS DataBase Reference)
    11. NIST Chemistry Reference: 2-TERT-BUTOXYCARBONYLAMINO-3-PYRIDIN-3-YL-PROPIONIC ACID(105454-25-9)
    12. EPA Substance Registry System: 2-TERT-BUTOXYCARBONYLAMINO-3-PYRIDIN-3-YL-PROPIONIC ACID(105454-25-9)
  • 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: 105454-25-9(Hazardous Substances Data)

105454-25-9 Usage

Uses

Used in Pharmaceutical Synthesis:
2-TERT-BUTOXYCARBONYLAMINO-3-PYRIDIN-3-YL-PROPIONIC ACID is used as a key building block for the synthesis of pharmaceuticals, facilitating the creation of diverse organic molecules with potential therapeutic applications. Its incorporation into these molecules enhances their chemical and biological properties, contributing to the development of innovative drugs.
Used in Organic Chemistry:
In the field of organic chemistry, 2-TERT-BUTOXYCARBONYLAMINO-3-PYRIDIN-3-YL-PROPIONIC ACID is utilized as a reagent to introduce the pyridine-3-yl-propionic acid moiety into various molecules. This addition can alter the reactivity, selectivity, and overall properties of the target molecules, enabling the synthesis of new compounds with unique characteristics.
Used in Medicinal Chemistry:
2-TERT-BUTOXYCARBONYLAMINO-3-PYRIDIN-3-YL-PROPIONIC ACID holds promise in medicinal chemistry, particularly in the development of new drugs for a range of therapeutic purposes. Its unique structural features and properties make it a valuable tool for designing and optimizing drug candidates, potentially leading to the discovery of novel therapeutic agents with improved efficacy and selectivity.
Used in Research and Development:
For researchers and chemists working in the field of organic synthesis and drug discovery, 2-TERT-BUTOXYCARBONYLAMINO-3-YL-PROPIONIC ACID serves as an indispensable tool. Its versatility and potential for modification make it a preferred choice for exploring new chemical reactions and pathways, ultimately contributing to the advancement of scientific knowledge and the creation of innovative pharmaceutical products.

Check Digit Verification of cas no

The CAS Registry Mumber 105454-25-9 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,0,5,4,5 and 4 respectively; the second part has 2 digits, 2 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 105454-25:
(8*1)+(7*0)+(6*5)+(5*4)+(4*5)+(3*4)+(2*2)+(1*5)=99
99 % 10 = 9
So 105454-25-9 is a valid CAS Registry Number.

105454-25-9SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyridin-3-ylmethyl)propanoic acid

1.2 Other means of identification

Product number -
Other names -

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:105454-25-9 SDS

105454-25-9Relevant articles and documents

CHEMICAL COMPOUNDS

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Page/Page column 71, (2018/10/19)

The present disclosure relates to compounds of Formula (I): and to their pharmaceutically acceptable salts, pharmaceutical compositions, methods of use, and methods for their preparation. The compounds disclosed herein inhibit the maturation of cytokines of the IL-1 family by inhibiting inflammasomes and may be used in the treatment of disorders in which inflammasome activity is implicated, such as inter alia autoinflammatory and autoimmune diseases and cancers.

METHOD FOR SYNTHESIZING OPTICALLY ACTIVE a-AMINO ACID USING CHIRAL METAL COMPLEX COMPRISING AXIALLY CHIRAL N-(2-ACYLARYL)-2-[5,7-DIHYDRO-6H-DIBENZO[c,e]AZEPIN-6-YL] ACETAMIDE COMPOUND AND AMINO ACID

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Paragraph 0325-0332, (2016/05/10)

Objects of the present invention are to provide an industrially applicable method for producing an optically active α-amino acid in high yield and in a highly enantioselective manner, to provide a simple production method of an optically active α,α-disubstituted α-amino acid, and to provide an intermediate useful for the above production methods of an optically active α-amino acid and an optically active α,α-disubstituted α-amino acid. The present invention provides a production method of an optically active α-amino acid or a salt thereof, the production method comprising introducing a substituent into the α carbon in the α-amino acid moiety of a metal complex represented by the following Formula (1): by an alkylation reaction, an aldol reaction, the Michael reaction, or the Mannich reaction, and releasing an optically pure α-amino acid enantiomer or a salt thereof by acid decomposition of the metal complex.

Substrate Fragmentation for the Design of M. tuberculosis CYP121 Inhibitors

Kavanagh, Madeline E.,Gray, Janine L.,Gilbert, Sophie H.,Coyne, Anthony G.,McLean, Kirsty J.,Davis, Holly J.,Munro, Andrew W.,Abell, Chris

supporting information, p. 1924 - 1935 (2016/10/06)

The cyclo-dipeptide substrates of the essential M. tuberculosis (Mtb) enzyme CYP121 were deconstructed into their component fragments and screened against the enzyme. A number of hits were identified, one of which exhibited an unexpected inhibitor-like binding mode. The inhibitory pharmacophore was elucidated, and fragment binding affinity was rapidly improved by synthetic elaboration guided by the structures of CYP121 substrates. The resulting inhibitors have low micromolar affinity, good predicted physicochemical properties and selectivity for CYP121 over other Mtb P450s. Spectroscopic characterisation of the inhibitors′ binding mode provides insight into the effect of weak nitrogen-donor ligands on the P450 heme, an improved understanding of factors governing CYP121–ligand recognition and speculation into the biological role of the enzyme for Mtb.

METHOD FOR SYNTHESIZING OPTICALLY ACTIVE α-AMINO ACID USING CHIRAL METAL COMPLEX COMPRISING AXIALLY CHIRAL N-(2-ACYLARYL)-2-[5,7-DIHYDRO-6H-DIBENZO[c,e]AZEPIN-6-YL]ACETAMIDE COMPOUND AND AMINO ACID

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Paragraph 0535; 0537; 0549, (2016/11/17)

Objects of the present invention are to provide an industrially applicable method for producing an optically active ±-amino acid in high yield and in a highly enantioselective manner, to provide a simple production method of an optically active ±,±-disubstituted ±-amino acid, and to provide an intermediate useful for the above production methods of an optically active ±-amino acid and an optically active ±,±-disubstituted ±-amino acid. The present invention provides a production method of an optically active ±-amino acid or a salt thereof, the production method comprising introducing a substituent into the ± carbon in the ±-amino acid moiety of a metal complex represented by the following Formula (1): by an alkylation reaction, an aldol reaction, the Michael reaction, or the Mannich reaction, and releasing an optically pure ±-amino acid enantiomer or a salt thereof by acid decomposition of the metal complex.

Synthesis of low-hemolytic antimicrobial dehydropeptides based on gramicidin S

Yamada, Keiichi,Shinoda, Shun-Suke,Oku, Hiroyuki,Komagoe, Keiko,Katsu, Takashi,Katakai, Ryoichi

, p. 7592 - 7595 (2007/10/03)

The synthesis and biological activity of a novel cyclic β-sheet-type antimicrobial dehydropeptide based on gramicidin S (GS) is described. The GS analogue, containing two (Z)-(β-3-pyridyl)-α,β-dehydroalanine (ΔZ3Pal) residues at the 4 and 4′ positions (2), was synthesized by solution-phase methodologies using Boc-Leu-ΔZ3Pal azlactone. Analogue 2 exhibited high antimicrobial activity against Gram-positive bacteria and had much lower hemolytic activity than wild-type GS and the corresponding (Z)-α,β-dehydrophenylalanine (ΔZ-Phe) analogue (1).

ANTITHROMBOTIC AMIDINOTETRAHYDROPYRIDYLALANINE DERIVATIVES

-

, (2008/06/13)

This invention is directed to compounds of formula (I), STR1 pharmaceutically acceptable salts thereof, and pharmaceutically acceptable solvates of either entity, wherein Y is optionally monounsaturated C 3-C 5 alkylene optionally substituted with C. sub.1-C 4 alkyl or methylene; R 1 is H; C 1-C 4 alkyl optionally substituted with C 1-C 4 alkoxy, OH, NR 5 R 6, CONR 5 R 6, C 3-C 6 cycloalkyl or aryl; or C 3-C 6 alkenyl; R 2 is H; C 1-C 4 alkyl optionally substituted with C 1-C 4 alkoxy, OH, NR 5 R 6, CONR 5 R 6, C 3-C 6 cycloalkyl or aryl; or CONR 5 R 6 ; R. sup.3 and R 4 are each independently selected from H; C 1-C. sub. 4 alkyl optionally substituted with NR 5 R 6 ; C 1-C. sub.4 alkoxy; halo; CONR 5 R 6 and aryl; aryl is phenyl optionally substituted with one, two or three substituents independently selected from C 1-C 4 alkyl, C 1-C 4 alkoxy, OH, halo and CF 3 ; R 5 and R 6 are each independently selected from H and C 1-C 4 alkyl; and m and n are each independently 1, 2 or 3; which are potent and selective thrombin inhibitors useful in the treatment of inter alia, deep vein thrombosis; reocclusion following thrombolytic therapy; chronic arterial obstruction; peripheral vascular disease; acute myocardial infarction; unstable angina; atrial fibrillation; thrombotic stroke; transient ischaemic attacks; restenosis and occlusion following angioplasty; or neurodegenerative disorders.

New Effective Gonadotropin Releasing Hormone Antagonists with Minimal Potency for Histamine Release in Vitro

Rivier, Jean E.,Porter, John,Rivier, Catherine L.,Perrin, Marylin,Corrigan, Anne,et al.

, p. 1846 - 1851 (2007/10/02)

In order to minimize the adverse effect of histamine release in the rat of some gonadotropin releasing hormone (GnRH) antagonists, such as 1,D4FPhe2,DTrp3,DArg6>-GnRH, new structures with modifications at positions 1, 2, 3, 5, 6, 7, and 10 were synthesized and tested in several biological systems.In vitro: the affinity for the pituitary GnRH receptor was measured as was the ability of the analogues to inhibit GnRH-stimulated release of luteinizing hormone (LH) by dispersed anterior pituitary cells in culture and to release histamine from rat mast cells.In vivo: inhibition of ovulation in the cycling rat was determined after subcutaneous (sc) injection of the peptides at noon on the day of proestrus; the duration of action of the peptides was evaluated by measuring LH levels in the castrated male rat after sc injection of some selected analogues. 1,D4ClPhe2,D3Pal3,Arg5,D-4-p-methoxybenzoyl-2-aminobutyric acid6,DAla10>-GnRH was found to be one of the most potent analogues of this series, causing a 100percent inhibition of ovulation at 5 μg/kg or less.Release of histamine was observed at doses 10-25 times required for 1,D4Phe2,DTrp3,DArg6>-GnRH.Thus, introduction of arginine in position 5 with a hydrophobic amino acid in position 6 is compatible with high potency in several biological systems and results in compounds with lowered potency to release histamine compared to homologous peptides with tyrosine in position 5 and D-arginine in position 6.

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