酢酸バゼドキシフェン

Bazedoxifene Acetate

HCID 154256CAS 198481-33-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
InChIKey: OMZAMQFQZMUNTP-UHFFFAOYSA-N
分子式: C32H38N2O5
平均分子量: 530.7 g/mol
単同位体質量: 530.27807232

概要

See also: Bazedoxifene (has active moiety); Bazedoxifene acetate; estrogens, conjugated (component of).

名称と識別子

優先名称: Bazedoxifene Acetate
IUPAC: acetic acid;1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
現地名: 酢酸バゼドキシフェン
英語名: Bazedoxifene acetate
分子式: C32H38N2O5
分子量: 530.67

名称と別名

Bazedoxifene acetate198481-33-3DuaviveBazedoxifen acetateWAY-140424DTXSID3048657J70472UD3DDTXCID00285831-(p-(2-(Hexahydro-1H-azepin-1-yl)ethoxy)benzyl)-2-(p-hydroxyphenyl)-3-methylindol-5-ol monoacetate (salt)1H-Indol-5-ol, 1-((4-(2-(hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-, monoacetate (salt)RefChem:916768Bazedoxifene (acetate)

名称をさらに表示

酢酸バゼドキシフェンバゼドキシフェン酢酸塩バゼドキシフェン酢酸塩 (JAN)バゼドキシフェン・酢酸ビビアントViviantWAY-TSE-424WAY-TES 424Unii-J70472ud3d3-Oxo ZiprasidoneBadoxifen acetateBazedoxifene acetat

MFCD092600741H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-, acetate (1:1)NCGC00182055-02Bazedoxifene Acetate1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol acetateacetic acid;1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-olCAS-198481-33-3Brilence

データベース識別子

CAS: 198481-33-3
PubChem CID: 154256
DTXSID: DTXSID3048657
ChEMBL: CHEMBL2106615
UNII: J70472UD3D
EC Number: 638-804-4

物性

構造計算による物性

極性表面積: 95.2 Å²
水素結合供与体数: 3
水素結合受容体数: 6
回転可能結合数: 7
重原子数: 39
形式電荷: 0
複雑度: 654

実験および物理化学的性質

Human Drugs · 3 件

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

物理化学的性質

融点: 174 · 174-178°
貯蔵温度: -20 °C · -20°C
溶解性: 15 mg/mL、透明 · DMSO：可溶15mg/mL、透明
外見: 粉
色: 白からベージュ
InChIKey: DGEPGJZKMFNSDD-UHFFFAOYSA-N
SMILES: C(=O)(O)C.C(C1C=CC(OCCN2CCCCCC2)=CC=1)N1C2C=CC(O)=CC=2C(C)=C1C1C=CC(O)=CC=1

化学的性質

化学的特性Pale Beige Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H361 (93.8%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 32 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesRepr. 2 (93.8%)

安全データ

wgk: 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

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)

Agents that inhibit BONE RESORPTION and/or favor BONE MINERALIZATION and BONE REGENERATION. They are used to heal BONE FRACTURES and to treat METABOLIC BONE DISEASES such as OSTEOPOROSIS.