4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile

HCID 10132164

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 103146-25-4
표준 SMILES: CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO
InChIKey: GNULRNVWXYXBQY-UHFFFAOYSA-N
분자식: C20H23FN2O2
평균 분자량: 342.4 g/mol
단동위원소 질량: 342.1743562

개요

structure in first source

이름 및 식별자

우선 이름: 4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile
IUPAC: 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
영어명: 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
분자식: C20H23FN2O2
분자량: 342.41

이름 및 동의어

103146-25-44-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrileCitadiol4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile2FZ7LD4B44DTXSID609082154-(4-(Dimethylamino)-1-(4'-fluorophenyl)-1-(hydroxy)butyl)-3-(hydroxymethyl)benzonitrile4-(4-Dimethylamino-1-(4'-fluorophenyl)-1-hydroxy-1-butyl)-3-hydroxymethyl benzonitrileBenzonitrile, 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)-CTD compoundRefChem:126496DTXCID50220413

이름 더 보기

-1-hydroxybutyl)-1-(4-fluorophenyl)4-(4-(Dimethylamino)Citalopram Impurity OEscitalopram Impurity 5EscitalopraM interMediate AEscitalopram Cyno dilol Impurity14β-Hydroxy-7-O-(triethylsilyl) Baccatin III 1Escitalopram EP Impurity E/Escitalopram Open Ring (USP)

430-780-1(+/-)-CitadiolCitadiol, (+/-)-UNII-2FZ7LD4B44MFCD06795501Escitalopram Impurity 2SCHEMBL679EC 430-780-1

데이터베이스 식별자

CAS: 103146-25-4
PubChem CID: 10132164
DTXSID: DTXSID60908215
UNII: 2FZ7LD4B44
EC Number: 430-780-1
Nikkaji: J3.072.686C

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 67.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 7
무거운 원자 수: 25
형식 전하: 0
복잡도: 456

물리화학적 성질

끓는 점: 537.2 · 537.2±50.0 °C(Predicted)
밀도: 1.22 · 1.22±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 12.97 · 12.97±0.29(Predicted)
주요 응용: 소분자 약용
InChI: InChI=1S/C20H23FN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-9,12,24-25H,3,10-11,14H2,1-2H3
InChIKey: GNULRNVWXYXBQY-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C(C2=CC=C(F)C=C2)(O)CCCN(C)C)C(CO)=C1

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory InformationStatus: Active Update: 26-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25277

Hazard Classes and Categories · 3건

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

안전 데이터

wgk: WGK 2
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Skin Sens. 1A
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

공급사75 곳

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广州佳途科技股份有限公司81960175 18933936954 · [email protected]

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