4-Hydroxytamoxifen

HCID 449459

기본 정보

CAS: 68047-06-3
표준 SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-N
분자식: C26H29NO2
평균 분자량: 387.5 g/mol
단동위원소 질량: 387.21982917

개요

Afimoxifene is a tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen. It has a role as a metabolite, an antineoplastic agent and an estrogen receptor antagonist. It is a member of phenols and a tertiary amino compound. It is functionally related to a tamoxifen.

이름 및 식별자

우선 이름: 4-Hydroxytamoxifen
IUPAC: 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
영어명: 4-HYDROXYTAMOXIFEN
분자식: C26H29NO2
분자량: 387.51

이름 및 동의어

4-Hydroxytamoxifen(Z)-4-Hydroxytamoxifen68047-06-3HydroxytamoxifenDTXSID70223844-OHT hydrotamoxifen95K54647BZ4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenolDTXCID802384ICI-79280DTXCID0028161

이름 더 보기

4-OHTtrans-4-Hydroxytamoxifen, (Z)-4-(1-[4-(Dimethylaminoethoxy)phenyl]-2-phenyl-1-butenyl)phenolC05011(Z)-4-OHTici79,280(E)-4’4-Benzyloxy β4-HYDROXYTAMOXIFENTAMOXIFEN, 4-HYDROXY-

DTXSID30370944-((Z)-1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol4OH-tamoxifen4-((1Z)-1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenolRefChem:912611635-210-74-((Z)-1-(4-(2-dimethylaminoethyloxy)phenyl)-1-phenylbut-1-en-2-yl) phenolAfimoxifene

데이터베이스 식별자

CAS: 68047-06-3、68392-35-8
PubChem CID: 449459
DTXSID: DTXSID7022384
ChEMBL: CHEMBL489
ChEBI: CHEBI:44616
UNII: 95K54647BZ
EC Number: 635-210-7
Nikkaji: J354.277G

물성

구조 계산 물성

XLogP: 6.8
극성 표면적: 32.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 8
무거운 원자 수: 29
형식 전하: 0
복잡도: 493

실험 및 물리화학적 성질

Drugs · 2건

Pharmaceuticals -> Antibiotics

Pharmaceuticals -> Listed in ZINC15

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 105 · 105-107°C
끓는 점: 513.45 °C · 513.45°C (rough estimate)
밀도: 1.1005 · 1.1005 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: 2 · 2-8°C
용해도: 95 % · 95% 에탄올: 20mg/mL
물리적 상태: 가루
산도 계수 (pKa): 10.35 · 10.35±0.15(Predicted)
색상: 하얀색
안정성: 안정적인. 시원하게 보관하세요. 강한 산화제와 호환되지 않습니다.
InChI: InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
InChIKey: TXUZVZSFRXZGTL-OCEACIFDSA-N
SMILES: C1(O)=CC=C(/C(/C2=CC=C(OCCN(C)C)C=C2)=C(/C2=CC=CC=C2)\CC)C=C1

화학적 성질

Powder

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

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

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

독성 정보

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

안전 데이터

wgk: 3
rtecs: SL1210000
risk_code: 20/21/22-63
hazard_code: Xn
safety_code: 22-23-36
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Carc. 1BRepr. 1B
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

Mechanism of ActionAfimoxifene binds to estrogen receptors (ER), inducing a conformational change in the receptor. This results in a blockage or change in the expression of estrogen dependent genes.

Metabolism/Metabolites4-Hydroxytamoxifen has known human metabolites that include Tamoxifen 4-O-glucuronide, Endoxifen, Tamoxifen 4-O-sulfate, and 3,4-Dihydroxy-Tamoxifen.

MeSH Pharmacological Classification · 3건

Substances that inhibit or prevent the proliferation of NEOPLASMS.

Compounds which inhibit or antagonize the action or biosynthesis of estrogenic compounds.

A structurally diverse group of compounds distinguished from ESTROGENS by their ability to bind and activate ESTROGEN RECEPTORS but act as either an agonist or antagonist depending on the tissue type and hormonal milieu. They are classified as either first generation because they demonstrate estrogen agonist properties in the ENDOMETRIUM or second generation based on their patterns of tissue specificity. (Horm Res 1997;48:155-63)

Absorption, Distribution and ExcretionAbsorbed following topical application.

Tissue LocationsKidney

Cellular LocationsCytoplasm

응용 분야 · 2건

용도A hydroxylated analogue of tamoxifen with anti-estrogenic properties. A metabolite of Tamoxifen.

일반 설명A cell-permeable, active metabolite of Tamoxifen (Cat. No. 579000) that acts as a potent inhibitor of PKC. It is more potent than the parent compound and inhibits PKC by modifying its catalytic domain. Also available as a 10 mM solution in EtOH (Cat. No. 508225).

상·하류 제품 정보

상류 원료

185223-78-3 (E)-4-히드록시타목시펜 4-(1-(4-(2-bromoethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol(WXC07440)2-(4-BROMOPHENOXY)TETRAHYDRO-2H-PYRAN 1,1-비스(4-히드록시페닐)-2-페닐부트-1-엔 타목시펜 4,4'-Dihydroxybenzophenone 디메틸아민 프로피오페논 2-다이메틸아미노에틸 염화물 수화염화물

공급사100 곳

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

화합물 노트

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기본 정보

CAS: 68047-06-3
표준 SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-N
분자식: C26H29NO2
평균 분자량: 387.5 g/mol
단동위원소 질량: 387.21982917

개요