3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (-)-

HCID 10095047CAS 116539-55-0

기본 정보

표준 SMILES: CNCC[C@H](O)c1cccs1
InChIKey: YEJVVFOJMOHFRL-ZETCQYMHSA-N
분자식: C8H13NOS
평균 분자량: 171.26 g/mol
단동위원소 질량: 171.07178504

이름 및 식별자

우선 이름: 3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (-)-
IUPAC: (1S)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
영어명: (S)-3-(MethylaMino)-1-(2-thienyl)-1-propanol
분자식: C8H13NOS
분자량: 171.26

이름 및 동의어

116539-55-0(S)-(-)-3-(N-methylamino)-1-(2-thienyl)-1-propanol(1S)-3-(methylamino)-1-(thiophen-2-yl)propan-1-ol3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (-)-(S)-(-)-3-methylamino-1-(2-thienyl)propan-1-ol43P2XE546ODuloxetine hydrochloride impurity B [EP]N-Methyl-(S)-(-)-3-hydroxy-3-(2-thiophen)propylamine(1S)-(-)-3-(Methylamino)-1-(thien-2-yl)propan-1-olDTXSID20151422EC 601-437-5(S)-3-Methylamino-1-(thiophene-2-yl)propan-1-ol

이름 더 보기

(S)-3-METHYLAMINO-1-(THIOPHENE-2-YL)-PROPAN-1-OL3-Methylamino-1-(2-thienyl)-1-propanol,Duloxetine intermediate3-Methylamino-1-(2-thienyl)-1-propanol3-(N-METHYLAMINO)-1-(2-THIENYL)-1-PROPANOL(s)-3-(Methylamino)-1-(2-thienyl)-1-propanolN-MethDuloxetine-2(S)-3-(MethyLThiophene compound

2-Thiophenemethanol, alpha-(2-(methylamino)ethyl)-, (alphaS)-2-Thiophenemethanol, alpha-[2-(methylamino)ethyl]-, (alphaS)-DULOXETINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]2-THIOPHENEMETHANOL, .ALPHA.-(2-(METHYLAMINO)ETHYL)-, (.ALPHA.S)-DULOXETINE HYDROCHLORIDE IMPURITY B (EP IMPURITY)RefChem:495668DTXCID9073913Duloxetine hydrochloride impurity B

데이터베이스 식별자

CAS: 116539-55-0
PubChem CID: 10095047
DTXSID: DTXSID20151422
UNII: 43P2XE546O
EC Number: 601-437-5
Nikkaji: J1.907.774H

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 60.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 11
형식 전하: 0
복잡도: 110

물리화학적 성질

녹는점: 72 to · 72.0 to 76.0 °C
끓는 점: 294.3 · 294.3±35.0 °C(Predicted)
밀도: 1.128 · 1.128±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 13.77 · 13.77±0.20(Predicted)
색상: 미색에서 분홍색까지
주요 응용: 소분자 약용
InChI: InChI=1/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/s3
InChIKey: YEJVVFOJMOHFRL-ZETCQYMHSA-N
SMILES: [C@H](C1SC=CC=1)(O)CCNC |&1:0,r|

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.

Danger

H302 (93.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.