Tienilic Acid (HCID 38409)

개요

Tienilic acid is an aromatic ketone that is 2,3-dichlorophenoxyacetic acid in which the hydrogen at position 4 on the benzene ring is replaced by a thiophenecarbonyl group. A loop diuretic used to treat hypertension, it was withdrawn from the market in 1982 due to links with hepatitis. It has a role as an antihypertensive agent, a hepatotoxic agent and a loop diuretic. It is a dichlorobenzene, a monocarboxylic acid, a member of thiophenes, an aromatic ether and an aromatic ketone.

이름 및 식별자

우선 이름: Tienilic Acid
IUPAC: 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid
현지명: 티크리나펜
영어명: TICRYNAFEN
분자식: C13H8Cl2O4S
분자량: 331.17

이름 및 동의어

TicrynafenTienilic acid40180-04-9Thienylic acid2-(2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acidAcido tienilicoAcide tieniliqueAcidum tienilicum2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acidDTXSID4023670ANP 3624(2,3-Dichloro-4-(2-thenoyl)phenoxy)acetic acid

이름 더 보기

티크리나펜TienilicTienilic Acid - Ticrynafanticrexfr3068ce3624ANP 362anp3624diflurexskf62698selacryn

4-(2-Thienylketo)-2,3-dichlorophenoxyacetic acidSKF 62698[2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]acetic acid(2,3-Dichloro-4-(2-thiophenecarbonyl)phenoxy)acetic acidSK&F 62698HC95205SY4(2,3-Dichloro-4-(2-thienylcarbonyl)phenoxy)acetic acid4-(2-Theonyl)-2,3-dichlorphenoxyessigsaeure

데이터베이스 식별자

CAS: 40180-04-9
PubChem CID: 38409
DTXSID: DTXSID4023670
ChEMBL: CHEMBL267744
ChEBI: CHEBI:9590
UNII: HC95205SY4
EC Number: 254-826-3
Nikkaji: J16.869F

물성

구조 계산 물성

XLogP: 4.1
극성 표면적: 91.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 20
형식 전하: 0
복잡도: 379

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 148 · 148-149oC
끓는 점: 534.6 · 534.6±50.0 °C(Predicted)
밀도: 1.532 · 1.532
저장 조건: -20 °C · -20°C
용해도: 5 mg/mL · DMSO: 가용성5mg/mL(투명 용액)
산도 계수 (pKa): 2.79 · 2.79±0.10(Predicted)
물리적 상태: 가루
색상: 흰색에서 베이지색
InChI: InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
InChIKey: AGHANLSBXUWXTB-UHFFFAOYSA-N
SMILES: C(O)(=O)COC1=CC=C(C(C2SC=CC=2)=O)C(Cl)=C1Cl

화학적 성질

Pale Beige Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSTOT SE 3 (100%)

독성 정보

Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Ticrynafen

vMost-DILI-concern

8

Withdrawn

DOI:10.1016/j.drudis.2016.02.015

안전 데이터

wgk: 3
rtecs: AG9300000
독성: LD50 in mice (mg/kg): 225 i.v., 1275 orally (US 3758506)
risk_code: 22
hazard_code: Xn
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

ATC Code · 2건

C - Cardiovascular system

QC - Cardiovascular system

Metabolism/MetabolitesTicrynafen has known human metabolites that include Thiophene-4,5-epoxide and Tienilic acid-s-oxide.

MeSH Pharmacological Classification · 3건

Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.

Agents that promote the excretion of urine through their effects on kidney function.

Gout suppressants that act directly on the renal tubule to increase the excretion of uric acid, thus reducing its concentrations in plasma.

응용 분야

용도A heterocycloc derivative of phenoxyacetic Acid. Uses as a diuretic, uricosuric, anhtihypertensive

공급사50 곳

苏州道澜生物医药科技有限公司15952404857 · [email protected]

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

Hangzhou Collab Medicine Co.,Ltd.+86-15936229464 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

추가 설명 · 1건

정의ChEBI: An aromatic ketone that is 2,3-dichlorophenoxyacetic acid in which the hydrogen at position 4 on the benzene ring is replaced by a thiophenecarbonyl group. A loop diuretic used to treat hypertension, it was withdrawn from the market in 1982 due to links wi h hepatitis.

연결된 노트

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티크리나펜

기본 정보

개요