CAS 805239-56-9 Phtpp (HCID 11201035)

部分構造検索類似構造を探す

基本情報

CAS: 805239-56-9
標準SMILES: Oc1ccc(-c2c(-c3ccccc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1
InChIKey: AEZPAUSGTAHLOQ-UHFFFAOYSA-N
分子式: C20H11F6N3O
平均分子量: 423.3 g/mol
単同位体質量: 423.08063096

概要

4-[2-phenyl-5,7-bis(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinyl]phenol is a member of pyrazoles and a ring assembly.

名称と識別子

優先名称: Phtpp
IUPAC: 4-[2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
現地名: 4-[2-フェニル-5,7-ビス(トリフルオロメチル)ピラゾロ[1,5-a]ピリミジン-3-イル]フェノール
英語名: 4-[2-Phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
分子式: C20H11F6N3O
分子量: 423.31

名称と別名

PHTPP805239-56-94-[2-PHENYL-5,7-BIS(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]PHENOL4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenolNN82CVN36N4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo(1,5-a)pyrimidin-3-yl)phenolDTXSID10458573PHTPP cpdRefChem:174011DTXCID00409392Phenol, 4-[2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-Phenol, 4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo(1,5-a)pyrimidin-3-yl)-

名称をさらに表示

4-[2-フェニル-5,7-ビス(トリフルオロメチル)ピラゾロ[1,5-a]ピリミジン-3-イル]フェノール4-[2-phenyl-5PHTPP, 10 mM in DMSOPHTPP, ERbeta antagonist5-a]pyrimidin-3-yl]phenol7-bis(trifluoromethyl)pyrazolo[14-[2-PHENYL-5，7-BIS(TRIFLUOROMETHYL)PYRA...Inhibitor,inhibit,Estrogen Receptor/ERR,PHTPP

PHTPP?UNII-NN82CVN36NCHEMBL191066GTPL3461orb1223962orb1302898SCHEMBL15556029BDBM19452

物性

構造計算による物性

XLogP: 5.1
極性表面積: 50.4 Å²
水素結合供与体数: 1
水素結合受容体数: 9
回転可能結合数: 2
重原子数: 30
形式電荷: 0
複雑度: 586

物理化学的性質

貯蔵温度: 2 · 2-8°C
溶解性: 25 mg/mL · DMSO : 25 mg/mL (59.06 mM; Need ultrasonic)H2O : < 0.1 mg/mL (insoluble)
外見: 粉
色: 黄色からオレンジ
InChI: 1S/C20H11F6N3O/c21-19(22,23)14-10-15(20(24,25)26)29-18(27-14)16(11-6-8-13(30)9-7-11)17(28-29)12-4-2-1-3-5-12/h1-10,30H
InChIKey: AEZPAUSGTAHLOQ-UHFFFAOYSA-N
SMILES: OC(C=C1)=CC=C1C(C(C2=CC=CC=C2)=N3)=C4N3C(C(F)(F)F)=CC(C(F)(F)F)=N4

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 1 件

説明PHTPP is a pyrazolo[1,5-α]pyrimidine-based ligand that acts as a full antagonist of estrogen ERβ receptors with 36-fold selectivity over ERα. It exhibits no significant agonism on ERα or ERβ. This compound has been used to selectively target ERβ in the study of the opposing effects of hormone therapy on tumors expressing either ER subtype. At 100 pM, PHTPP has been found to enhance SKOV3 and OV2008 ovarian cancer cell growth in in vitro assays.

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化合物ノート

読み込み中…

4-[2-フェニル-5,7-ビス(トリフルオロメチル)ピラゾロ[1,5-a]ピリミジン-3-イル]フェノール