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(R)-4-HYDROXYMETHYL-2,2-DIMETHYL-OXAZOLIDINE-3-CARBOXYLIC ACID TERT-BUTYL ESTER is a complex chemical compound characterized by its oxazolidine heterocyclic structure, featuring a 3-carboxylic acid group, a tert-butyl ester group, and a 4-hydroxymethyl functional group. (R)-4-HYDROXYMETHYL-2,2-DIMETHYL-OXAZOLIDINE-3-CARBOXYLIC ACID TERT-BUTYL ESTER is dimethylated with two methyl groups attached to the second position carbon of the oxazolidine ring. The "(R)" prefix in its name signifies the right-handed isomer, indicating the absolute configuration of the chiral carbon atom, which is crucial for its potential applications and properties.

108149-63-9

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108149-63-9 Usage

Uses

Used in Pharmaceutical Industry:
(R)-4-HYDROXYMETHYL-2,2-DIMETHYL-OXAZOLIDINE-3-CARBOXYLIC ACID TERT-BUTYL ESTER is used as a chiral building block for the synthesis of various pharmaceutical compounds. Its unique structural features, including the oxazolidine ring, 3-carboxylic acid group, and 4-hydroxymethyl group, make it a valuable intermediate in the development of new drugs with improved efficacy and selectivity.
Used in Chemical Synthesis:
In the field of organic chemistry, (R)-4-HYDROXYMETHYL-2,2-DIMETHYL-OXAZOLIDINE-3-CARBOXYLIC ACID TERT-BUTYL ESTER serves as a versatile synthetic intermediate for the preparation of a wide range of organic compounds. Its functional groups, such as the carboxylic acid and hydroxymethyl group, can be further modified or used in various chemical reactions to obtain target molecules with specific properties and applications.
Used in Material Science:
(R)-4-HYDROXYMETHYL-2,2-DIMETHYL-OXAZOLIDINE-3-CARBOXYLIC ACID TERT-BUTYL ESTER can be employed as a monomer or a building block in the synthesis of novel polymers and materials with specific properties. The oxazolidine ring and the functional groups present in the molecule can contribute to the formation of polymers with unique characteristics, such as biodegradability, biocompatibility, or specific mechanical properties, depending on the desired application.
Used in Chiral Catalysis:
The chiral nature of (R)-4-HYDROXYMETHYL-2,2-DIMETHYL-OXAZOLIDINE-3-CARBOXYLIC ACID TERT-BUTYL ESTER makes it a potential candidate for use in chiral catalysis. Its enantioselective properties can be exploited in asymmetric synthesis, where it can act as a catalyst or a ligand to promote the formation of chiral products with high enantiomeric purity, which is crucial in the production of enantiomerically pure pharmaceuticals and agrochemicals.

Check Digit Verification of cas no

The CAS Registry Mumber 108149-63-9 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,0,8,1,4 and 9 respectively; the second part has 2 digits, 6 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 108149-63:
(8*1)+(7*0)+(6*8)+(5*1)+(4*4)+(3*9)+(2*6)+(1*3)=119
119 % 10 = 9
So 108149-63-9 is a valid CAS Registry Number.
InChI:InChI=1/C11H21NO4/c1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5/h8,13H,6-7H2,1-5H3/t8-/m1/s1

108149-63-9SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 11, 2017

Revision Date: Aug 11, 2017

1.Identification

1.1 GHS Product identifier

Product name tert-butyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

1.2 Other means of identification

Product number -
Other names 4-hydroxymethyl-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester

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:108149-63-9 SDS

108149-63-9Relevant academic research and scientific papers

Efficient stereodivergent synthesis of erythro- and threo-sphingosines: Unprecedented reversal of the stereochemistry in the addition

Murakami, Teiichi,Furusawa, Kiyotaka

, p. 9257 - 9263 (2002)

A convenient diastereoselective synthesis of D-erythro- and L-threo-sphingosine derivatives is described. L-Serine-derived aldehyde (Garner's aldehyde) (2) was treated with 1-alkenyl-zirconocene chlorides (3) in the presence of ZnBr2 in THF to give the natural erythro-(anti-) isomers with high diastereoselectivity (anti/syn=12-20:1). In contrast, reaction of 2 with 1-alkenyl-ethyl-zinc, prepared from 3 and Et2Zn, in CH2Cl2 gave the unnatural threo-(syn-) isomers predominantly (anti/syn=1:12-15).

Efficient synthesis of a configurationally stable L-serinal derivative

Yoo, Dongwon,Seok Oh, Joon,Lee, Dong-Whal,Kim, Young Gyu

, p. 2979 - 2982 (2003)

An efficient synthesis of a configurationally stable L-serinal derivative 8 was achieved using an N-hydroxymethyl group in about 50% overall yield in four steps from L-serine. Not more than 1% racemization was observed during the preparation of 8. Its enantiomeric integrity was maintained for at least 15 days at room temperature, and it was stable on silica gel. The orthogonal protective groups of 8 would make it a useful chiral synthon.

A stereodivergent route to four stereoisomeric 3′- acetoxycyclopentenylglycine derivatives

Kundu, Indranil,Maitra, Ratnava,Jana, Manoranjan,Chattopadhyay, Shital K.

, p. 304 - 310 (2012)

A short and efficient synthetic route to four stereoisomeric 3-acetoxycyclopentenylglycine derivatives from l-serine has been developed. The method features a stereoselective conjugate addition and ring-closing metathesis as key steps. Georg Thieme Verlag Stuttgart · New York.

Generating Stereodiversity: Diastereoselective Fluorination and Highly Diastereoselective Epimerization of α-Amino Acid Building Blocks

Wei, Wei,Khangarot, Rama Kanwar,Stahl, Lothar,Veresmortean, Cristina,Pradhan, Padmanava,Yang, Lijia,Zajc, Barbara

supporting information, p. 3574 - 3578 (2018/06/26)

Diastereoselective fluorination of N-Boc (R)- and (S)-2,2-dimethyl-4-((arylsulfonyl)methyl)oxazolidines and a previously unknown diastereoselective epimerization at the fluorine-bearing carbon atom α to the sulfone was realized. Diastereoselectivities of both reactions were excellent for benzothiazolyl sulfones, allowing access to two enantiomerically pure diastereomers from one chiral precursor. To demonstrate synthetic utility, the benzothiazolyl sulfones were converted to diastereomerically pure (S,S)- and (R,S)-benzyl sulfones via sulfinate salts and to amino acids. To understand the diastereoselectivities, DFT analysis was performed.

MACROCYCLIC BROAD SPECTRUM ANTIBIOTICS

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Paragraph 001331; 001332, (2018/09/12)

Provided herein are antibacterial compounds, wherein the compounds in some embodiments have broad spectrum bioactivity. In various embodiments, the compounds act by inhibition of bacterial type 1 signal peptidase (SpsB), an essential protein in bacteria. Pharmaceutical compositions and methods for treatment using the compounds described herein are also provided.

OXADIAZOLE MODULATORS OF S1P METHODS OF MAKING AND USING

-

Paragraph 0118, (2017/01/23)

The invention is directed to Compounds of Formula (I): wherein each variable is defined herein, as well as methods of making and using the compounds as agonists of S1P1 and/or S1P5 for instance for treating graft versus host disease and autoimmune diseases.

THIADIAZOLE MODULATORS OF S1P AND METHODS OF MAKING AND USING

-

Paragraph 0114, (2017/01/26)

The invention is directed to compounds of the formula: wherein each of the variables are defined herein, as well as methods of making and using the compounds as agonists of S1P1 and/or S1P5 for instance treating an autoimmune disease.

Design, synthesis and structure-activity relationship studies of a novel focused library of 2,3,4-substituted oxazolidines with antiproliferative activity against cancer cell lines

Andrade, Saulo F.,Oliveira, Bárbara G.,Pereira, Larissa C.,Ramos, Jonas P.,Joaquim, Angélica R.,Steppe, Martin,Souza-Fagundes, Elaine M.,Alves, Ricardo J.

, p. 13 - 25 (2017/06/23)

In the present work we describe the synthesis and antiproliferative evaluation of a focused library of 30 novel oxazolidines designed by modification of N-substituent, by ring variation, by alkyl variation or by extension of the structure. It was noted that carbamate and N,O-aminal groups were essential for activity. In general, replacement of the phenyl ring with pyridinyl was not tolerated. However, the introduction of a second phenyl ring with an appropriate spacer at the 3- or 4-position of the first phenyl ring generally enhanced the cytotoxic profile. Among all the prepared compounds, 24 was the most potent compound found in this class, being active on four of five cancer cell lines and it was 5-fold and 10-fold more potent than the lead compounds against HL60 and JURKAT cells, respectively. In addition, it showed relevant activity against MCF-7 and HCT-116 cells, which were resistant to lead. Moreover, 24 showed little antiproliferative activity against VERO, indicating low toxicity to normal cells. Thus, this compound has the potential to be developed as an anticancer agent.

Docking model of the nicotinic acetylcholine receptor and nitromethylene neonicotinoid derivatives with a longer chiral substituent and their biological activities

Nagaoka, Hikaru,Nishiwaki, Hisashi,Kubo, Takuya,Akamatsu, Miki,Yamauchi, Satoshi,Shuto, Yoshihiro

, p. 759 - 769 (2015/02/19)

In the present study, nitromethylene neonicotinoid derivatives possessing substituents that contain a sulfur atom, oxygen atom or aromatic ring at position 5 on the imidazolidine ring were synthesized to evaluate their affinity for the nicotinic acetylcholine receptor (nAChR) and their insecticidal activity against adult female houseflies. Comparing the receptor affinity of the alkylated derivative with the receptor affinity of compounds possessing either ether or thioether groups revealed that conversion of the carbon atom to a sulfur atom did not influence the receptor affinity, whereas conversion to an oxygen atom was disadvantageous for the receptor affinity. The receptor affinity of compounds possessing a benzyl or phenyl group was lower than that of the unsubstituted compound. Analysis of the three-dimensional quantitative structure-activity relationship using comparative molecular field analysis demonstrated that steric hindrance of the receptor should exist around the C3 of an n-butyl group attached at position 5 on the imidazolidine ring. A docking study of the nAChR-ligand model suggested that the ligand-binding region expands as the length of the substituent increases by brushing against the amino acids that form the binding region. The insecticidal activity of the compounds was positively correlated with the receptor affinity by considering log P and the number of heteroatoms, including sulfur and oxygen atoms, in the substituents, suggesting that the insecticidal activity is influenced by the receptor affinity, hydrophobicity, and metabolic stability of the compounds.

Synthesis of novel 2,3,4-trisubstituted-oxazolidine derivatives and in Vitro cytotoxic evaluation

Andrade, Saulo F.,Campos, Edmar F.S.,Teixeira, Claudia S.,Bandeira, Cristiano C.,Lavorato, Stefania N.,Romeiro, Nelilma C.,Bertollo, Caryne M.,Oliveira, M?nica C.,Souza-Fagundes, Elaine M.,Alves, Ricardo J.

, p. 609 - 618 (2014/11/07)

We have previously reported the discovery of cytotoxic and pro-Apoptotic hit compound 1,1-dimethylethyl (S)- 2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-3- oxazolidinecarboxylate 1 against leukemia cells. In the present work we describe the synthesis of 25 derivatives of this hit varying the substituent at ring or stereochemistry of the oxazolidine ring and evaluated them against human cancer cells lines. Six compounds exerted significant activity against HL60 promyelocytic leukemia cells with IC50 in low micromolar range (4-18 μM) and three compounds displayed activity against MDA-MB231 breast cancer cells (25-37 μM). In vitro cytotoxicity on normal cells PBMC (human peripheral blood mononuclear cells) was also evaluated. Compounds 7e (p-NO2, S) and 7m (p-COOCH3, S) showed good antiproliferative activity against HL60 (4 and 5 μM) and MDA-MB231 (37 and 25 μM) without affecting lymphocyte proliferation in PBMC, indicating low toxicity to normal cells. Besides, compound 7e induced DNA fragmentation on about 100% of HL60 cells at 50 μM. In this case, it was more potent than 7m and lead 1. This indicated that compound 7e has a great pro-Apoptotic potential.

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