4′-(트리플루오로메틸)-2-비페닐카복실산

4'-(Trifluoromethyl)(1,1'-biphenyl)-2-carboxylic acid

HCID 55251CAS 84392-17-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: IQOMYCGTGFGDFN-UHFFFAOYSA-N
분자식: C14H9F3O2
평균 분자량: 266.21 g/mol
단동위원소 질량: 266.05546419

개요

Xenalipin is a small molecule drug. Xenalipin has a monoisotopic molecular weight of 266.06 Da.

이름 및 식별자

우선 이름: 4'-(Trifluoromethyl)(1,1'-biphenyl)-2-carboxylic acid
IUPAC: 2-[4-(trifluoromethyl)phenyl]benzoic acid
현지명: 4′-(트리플루오로메틸)-2-비페닐카복실산
영어명: 4-(Trifluoromethyl)-2'-biphenylcarboxylic acid
분자식: C14H9F3O2
분자량: 266.22

이름 및 동의어

84392-17-6XENALIPIN2-[4-(trifluoromethyl)phenyl]benzoic acidXenalipineXenalipinaXenalipinumBW 207UDTXSID0046565BW-207UDTXCID80265654'-(Trifluoromethyl)[1,1'-biphenyl]-2-carboxylic acid28W00I603X

이름 더 보기

4′-(트리플루오로메틸)-2-비페닐카복실산AKOS BAR-0249RARECHEM AL BO 1014Chemical raw materialsXenalipin, 10 mM in DMSO4-(2-Carboxyphenyl)benzotrifluoride2-[4-(trifluoromethyl)phenyl]benzoate4'-TRIFLUOROMETHYL-BIPHENYL-2-CARBOXYLIC ACID

(1,1'-Biphenyl)-2-carboxylic acid, 4'-(trifluoromethyl)-4'-Trifluoromethyl-2-biphenylcarboxylic acid[1,1'-BIPHENYL]-2-CARBOXYLIC ACID, 4'-(TRIFLUOROMETHYL)-2-(4-(trifluoromethyl)phenyl)benzoic acid4'-(Trifluoromethyl)(1,1'-biphenyl)-2-carboxylic acidRefChem:9023494-(Trifluoromethyl)-2'-biphenylcarboxylic acid4'-(Trifluoromethyl)-[1,1'-biphenyl]-2-carboxylic acid

데이터베이스 식별자

CAS: 84392-17-6
PubChem CID: 55251
DTXSID: DTXSID0046565
ChEMBL: CHEMBL2104509
UNII: 28W00I603X
EC Number: 617-563-9
Nikkaji: J34.699C

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 19
형식 전하: 0
복잡도: 319

물리화학적 성질

녹는점: 169 · 169-171 °C(lit.)
끓는 점: 335.8 · 335.8±37.0 °C(Predicted)
밀도: 1.326 · 1.326±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.7 · 3.70±0.36(Predicted)
색상: 흰색에서 거의 흰색
BRN: 7577560 · 7577560
InChI: InChI=1S/C14H9F3O2/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h1-8H,(H,18,19)
InChIKey: IQOMYCGTGFGDFN-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(C(F)(F)F)C=C2)=CC=CC=C1C(O)=O

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29162090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-36/37
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Hypolipidemic.

일반 설명4′-(Trifluoromethyl)-2-biphenylcarboxylic acid (xenalipin) has been tested as an effective hypolipidemic agent in animal species. It has been shown to cause significant reduction in serum cholesterol and triglyceride levels in animal models and would be beneficial in therapy for hyperlipidemia. Synthesis of 4′-(trifluoromethyl)-2-biphenylcarboxylic acid (xenalipin) has been reported. Xenalipin has been synthesized in the [14C]-labelled form, with specific activity 21.0mCi/mmol, which is suitable for the metabolism and distribution studies in animals.