Ethyl (3S)-4-chloro-3-hydroxybutanoate

HCID 7019277CAS 86728-85-0

기본 정보

표준 SMILES: CCOC(=O)C[C@H](O)CCl
InChIKey: ZAJNMXDBJKCCAT-YFKPBYRVSA-N
분자식: C6H11ClO3
평균 분자량: 166.6 g/mol
단동위원소 질량: 166.03967189

이름 및 식별자

우선 이름: Ethyl (3S)-4-chloro-3-hydroxybutanoate
IUPAC: ethyl (3S)-4-chloro-3-hydroxybutanoate
영어명: Ethyl S-4-chloro-3-hydroxybutyrate
분자식: C6H11ClO3
분자량: 166.6

이름 및 동의어

86728-85-0ethyl (3S)-4-chloro-3-hydroxybutanoateDTXSID00427096RefChem:138454DTXCID90377930ethyl s-4-chloro-3-hydroxybutyrateethyl (S)-4-chloro-3-hydroxybutanoateEthyl (S)-(-)-4-chloro-3-hydroxybutyrateEthyl (S)-4-Chloro-3-hydroxybutyrateMFCD00211241(S)-4-Chloro-3-hydroxybutyric Acid Ethyl Esterethyl (S)-(-)-4-chloro-3-hydroxybutanoate

이름 더 보기

SECHBAST-4PEFC-026(S)-(?)-4-chL(S)-Ethyl 4-chloro-3-oro-3-hydroxybutyrate4-chloro-3-hydroxyhexanoate

(S)-Ethyl 4-chloro-3-hydroxybutanoate(-)-ETHYL (S)-4-CHLORO-3-HYDROXYBUTYRATERosuvastatin Impurity 60ethyl (3S)-4-chloro-3-hydroxy-butanoate(S)-4-Chloro-3-hydroxy-n-butyric Acid Ethyl Ester4LVQ2A7DDJ(3s)-4-chloro-3-hydroxybutyric acid ethyl esterSCHEMBL96394

데이터베이스 식별자

CAS: 86728-85-0
PubChem CID: 7019277
DTXSID: DTXSID00427096
UNII: 4LVQ2A7DDJ
EC Number: 617-912-5
Nikkaji: J455.989D

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

끓는 점: 93 · 93-95 °C5 mm Hg(lit.)
밀도: 1.19 g/mL · 1.19 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.453(lit.)
인화점: 109 °C · 109 °C
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 액체
산도 계수 (pKa): 13.23 · 13.23±0.20(Predicted)
색상: 무색~황색으로 투명함
BRN: 4657170 · 4657170
InChI: InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
InChIKey: ZAJNMXDBJKCCAT-YFKPBYRVSA-N
SMILES: C(OCC)(=O)C[C@H](O)CCl

화학적 성질

Colorless to light yellow liqui

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)

안전 데이터

wgk: 3
ridadr: 2810
HS 번호: 29181990
risk_code: 41-22
hazard_code: Xi,Xn
safety_code: 26-36-39
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Atorvastatin Intermediate

일반 설명Ethyl (S)-4-chloro-3-hydroxybutanoate is a chiral intermediate generally used to prepare atorvastatin, a cholesterol-lowering drug.

상·하류 제품 정보

상류 원료

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

연결된 노트

불러오는 중…