アルファキサロン

Alphaxalone

HCID 104845

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 23930-19-0
標準SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
分子式: C21H32O3
平均分子量: 332.5 g/mol
単同位体質量: 332.23514488

概要

Alphaxolone is a corticosteroid hormone.

名称と識別子

優先名称: Alphaxalone
IUPAC: (3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
現地名: アルファキサロン
英語名: Alfaxalone
分子式: C21H32O3
分子量: 332.48

名称と別名

AlfaxaloneAlphaxalone23930-19-0AlphaxoloneAlfaxalonaAlfaxalonumPhaxan3alpha-Hydroxy-5alpha-pregnane-11,20-dioneGR 2/234DTXSID9022576(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-oneAlfadione

名称をさらに表示

アルファキサロン3α-ヒドロキシ-5α-プレグナン-11,20-ジオンアルファキソロン(1S,3aS,3bS,5aS,7R,9aS,9bS,11aS)-1-アセチル-7-ヒドロキシ-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-10-オンgr2/234ALFAXALONE USP/EP/BP5A-pregnan-3A-ol-11,20-dione5α-Pregnan-3α-ol-11,20-dione3-hydroxypregnane-11,20-dione5α-PREGNAN-3α-OL-11, 20-DIONE

BD07M97B2AGR-2/234alfaxoloneDTXCID702576delta(16)-alfaxaloneAlfaxanAlfaxan Multidose(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-11-one

データベース識別子

CAS: 23930-19-0
PubChem CID: 104845
DTXSID: DTXSID9022576
ChEMBL: CHEMBL190279
ChEBI: CHEBI:34531
UNII: BD07M97B2A
EC Number: 636-625-6
Nikkaji: J3.157G

物性

構造計算による物性

XLogP: 3.2
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 24
形式電荷: 0
複雑度: 569

実験および物理化学的性質

Drugs · 3 件

DEA Schedule IV Controlled Substance -> Depressants

Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds

Pharmaceuticals -> Listed in ZINC15

Animal Drugs · 2 件

FDA approved animal drugs -> Active ingredient

Pharmaceuticals -> UK Veterinary Medicines Directorate List

Collision Cross Section186.71 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点: 172 · 172-174°
比旋光度: 26 · D26 +113.4° (c = 1.2 in chloroform).
沸点: 409.59 °C · 409.59°C (rough estimate)
比重(密度): 1.0834 · 1.0834 (rough estimate)
屈折率: 1.5192 · 1.5192 (estimate)
貯蔵温度: Store at RT
溶解性: 5 mg/mL · クロロホルム：5mg/mL 無色透明
外見: 粉
酸解離定数(Pka): 15.05 · 15.05±0.70(Predicted)
色: 白い
InChI: InChI=1/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/s3
InChIKey: DUHUCHOQIDJXAT-YYJIQYHHNA-N
SMILES: [C@]12([H])C(=O)C[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CC[C@@]1([H])C[C@H](O)CC[C@]21C)C(=O)C |&1:0,5,7,10,12,16,19,23,r|

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)

Aggregated GHS information provided per 41 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

DEA schedule IV controlled substance

Alfaxalone: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: 3
rtecs: TU4157800
ridadr: UN 2811 6.1/PG 3
毒性: LD50 i.v. in mice: 43 mg/kg (Al-Khawashki)
risk_code: 22
hazard_code: Xn
safety_code: 22-36

化学と産業

薬理情報

ATC Code · 2 件

N - Nervous system

QN - Nervous system

MeSH Pharmacological Classification · 2 件

Agents capable of inducing a total or partial loss of sensation, especially tactile sensation and pain. They may act to induce general ANESTHESIA, in which an unconscious state is achieved, or may act locally to induce numbness or lack of sensation at a targeted site.

Endogenous compounds or drugs that affect neuronal excitability through modulation of specific ionotropic receptors (e.g., GABA-A RECEPTORS). Endogenous neurosteroids are steroid hormones de novo synthesized by neurons and glial cells from steroid metabolite precursors (e.g., PREGNENOLONE).