옥타데칸디온산모노-tert-부틸에스테르

한글명:옥타데칸디온산모노-tert-부틸에스테르

카스 번호843666-40-0

상품명:Octadecanedioic acid mono-tert-butyl ester

CBNumberCB81519446

분자식C22H42O4

포뮬러 무게370.57

MOL 파일843666-40-0.mol

동의어(한글)

옥타데칸디온산모노-tert-부틸에스테르

화학적 성질

녹는점	68 °C
끓는 점	470.7±18.0 °C(Predicted)
밀도	0.950±0.06 g/cm3(Predicted)
저장 조건	Sealed in dry,Room Temperature
용해도	DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa)	4.78±0.10(Predicted)
물리적 상태	고체
물리적 상태	단단한 모양
색상	흰색에서 황백색까지
InChI	InChI=1S/C22H42O4/c1-22(2,3)26-21(25)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(23)24/h4-19H2,1-3H3,(H,23,24)
InChIKey	WDUQJXKBWRNMKI-UHFFFAOYSA-N
SMILES	C(OC(C)(C)C)(=O)CCCCCCCCCCCCCCCCC(O)=O

위험 및 안전 성명

HS 번호

2917198090

NFPA 704:

	0
2		0

그림문자(GHS)

옥타데칸디온산모노-tert-부틸에스테르 화학적 특성, 용도, 생산

개요
Octadecanedioic acid mono-tert-butyl ester is a non-cleavable ADC linker or alkyl chain-based PROTAC linker for the synthesis of antibody-drug couplings (ADCs) and PROTACs.
용도
18-(tert-Butoxy)-18-oxooctadecanoic Acid is a synthetic intermediate used in the preparation of semaglutide. It can be produced by the catalysis of 18-hydroxyoctadecanoic acid by ethyl bromoacetate in the presence of formamide and magnetic trifluoroacetic acid.
주요 응용
18-(tert-Butoxy)-18-oxooctadecanoic acid) is a short linker featuring a carboxylic acid and a tert-butyl ester. Carboxylic acids can be reacted with alcohols or amines, while the tert-butyl ester can be deprotected and further connected to another molecule. It is a pharmaceutical intermediate ingredient used in the preparation of somatostatin. It also has catalytic activity.
Synthesis
A suspension of octadecanedioic Acid (15 g, 47.7 mmol) in Toluene (191 ml) was brought to reflux in 3 neck 1 L round bottom flask. When all the Acid was in solution, 1,1 -di-tert-butoxy-N, N-dimethylmethanamine (22.87 ml, 95 mmol) was added dropwise over 30 minutes. The reaction mixture was heated under reflux overnight. The reaction was stopped after 20 total hours of heating. The reaction mixture was cooled to room temperature, resulting in solid precipitation. The mixture was filtered by vacuum filtration. The resulting white solid was suspended in 200 ml dichloromethane and stirred for 15 minutes. The remaining solids were removed via vacuum filtration. The collected solids were again suspended in dichloromethane and stirred for 15 minutes. After a second filtration, the combined filtrates were concentrated in vacuo, and the resulting white powder 18-(tert-Butoxy)-18-oxooctadecanoic Acid was dried undervacuum.

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