에틸(ㄲ)-(+)-4-클로로-3-하이드록시부티레이트

4-Chloro-3-hydroxybutyric acid ethyl ester, (3R)-

HCID 2734445CAS 90866-33-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C[C@@H](O)CCl
InChIKey: ZAJNMXDBJKCCAT-RXMQYKEDSA-N
분자식: C6H11ClO3
평균 분자량: 166.6 g/mol
단동위원소 질량: 166.0396719

이름 및 식별자

우선 이름: 4-Chloro-3-hydroxybutyric acid ethyl ester, (3R)-
IUPAC: ethyl (3R)-4-chloro-3-hydroxybutanoate
현지명: 에틸(ㄲ)-(+)-4-클로로-3-하이드록시부티레이트
영어명: Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate
분자식: C6H11ClO3
분자량: 166.6

이름 및 동의어

ZL59XVD2RW4-Chloro-3-hydroxybutyric acid ethyl ester, (3R)-RefChem:107049190866-33-4Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate(R)-Ethyl 4-chloro-3-hydroxybutanoateethyl (3R)-4-chloro-3-hydroxybutanoateMFCD00211242ethyl (3R)-4-chloro-3-hydroxy-butanoate(R)-4-Chloro-3-hydroxybutyric Acid Ethyl Esterethyl (r)-4-chloro-3-hydroxybutanoateButanoic acid, 4-chloro-3-hydroxy-, ethyl ester, (3R)-

이름 더 보기

에틸(ㄲ)-(+)-4-클로로-3-하이드록시부티레이트에틸(R)-(+)-4-클로로-3-하이드록시부티레이트(R/S)-Ethyl-4-Chloro-3-HydroxybutyrateRECHB(R)-4-ChL(R)-Ethyl 4-chloro-3-Levocarnitine Impurity 33Ethyl(R)-(+)-4-chloro-3-Hydrox6-butoxybenzene-sulfonylchlorideR-Ethyl-4-Chloro-3-Hydroxy Butyate

Ethyl (R)-4-Chloro-3-hydroxybutyrate(r)-4-chloro-3-hydroxybutanoic acid ethyl ester(R)-Ethyl 4-Chloro-3-hydroxybutanoate (~90%)Ethyl (R)-(+)-4-chloro-3-hydroxybutanoateLevocarnitine Impurity 17SCHEMBL96009DTXSID20370313ethyl-4-chloro-3(R)-hydroxybutyrate

데이터베이스 식별자

CAS: 90866-33-4
PubChem CID: 2734445
DTXSID: DTXSID20370313
UNII: ZL59XVD2RW
Nikkaji: J455.988F

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 10
형식 전하: 0
복잡도: 105

물리화학적 성질

녹는점: 93 · 93-95 °C
끓는 점: 93 · 93-95 °C/5 mmHg (lit.)
밀도: 1.19 g/mL · 1.19 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.452
인화점: 110 °C · >110°C
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(난용성), DMSO (약간 용해됨), 메탄올 (약간 용해됨)
산도 계수 (pKa): 13.23 · 13.23±0.20(Predicted)
물리적 상태: 기름
색상: 투명 무색
Specific Gravity: 1.19 · 1.190
InChI: 1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m1/s1
InChIKey: ZAJNMXDBJKCCAT-RXMQYKEDSA-N
SMILES: CCOC(=O)C[C@@H](O)CCl

화학적 성질

Colorless to light yellow liqui

안전 및 규제

안전 데이터

wgk: 3
ridadr: 2810
HS 번호: 29181990
risk_code: 41
hazard_code: Xi
safety_code: 26-36-36/39
포장분류: III
위험 등급: 6.1
Hazard Classifications: Eye Dam. 1
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate is a chiral building block that can be used:To prepare allyl stannane, a precursor for the total synthesis of macrolide iriomoteolide-1b.As a starting material for the synthesis of a chiral g-αmino acid fragment, which in turn is used to prepare the immunosuppressive agent FR252921.