酢酸ノルエチステロン
Norethisterone Acetate
基本情報
- CAS
51-98-9- 標準SMILES
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C- InChIKey
IMONTRJLAWHYGT-ZCPXKWAGSA-N- 分子式
- C22H28O3
- 平均分子量
- 340.5 g/mol
- 単同位体質量
- 340.20384475
概要
Norethisterone Acetate (Norethindrone Acetate) can cause developmental toxicity according to state or federal government labeling requirements.
名称と識別子
- 優先名称
- Norethisterone Acetate
- IUPAC
- [(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
- 現地名
- 酢酸ノルエチステロン
- 英語名
- 19-Norethindrone acetate
- 分子式
- C22H28O3
- 分子量
- 340.46
名称と別名
Norethindrone acetateNorethisterone acetate51-98-919-Norethindrone acetateNorlutin acetateENTANorethisteron acetate19-Norethisterone acetateNorethindrone 17-acetate19-Norethynyltestosterone acetate(17-alpha)-Norethindrone acetateNorethynyltestosterone
名称をさらに表示
酢酸ノルエチステロン酢酸ノレチステロン酢酸17α-エチニル-19-ノルテストステロン酢酸19-ノル-17α-エチニルテストステロン19-ノルエチンドロン酢酸塩酢酸ノルエチンドロン酢酸19-ノルエチンドロン酢酸ノルエチステロン (JAN)3-オキソ-17-エチニルエストラ-4-エン-17β-オールアセタートプリモルト-ノル17β-アセトキシ-17-エチニル-19-ノルアンドロスタ-4-エン-3-オン(17R)-17-アセトキシ-19-ノルプレグナ-4-エン-20-イン-3-オンノルルチン-AノルルチンAノルエチステロンアセタートノルルタートノルルチンアセタート17α-エチニル-17β-アセトキシエストラ-4-エン-3-オン17β-アセトキシ-17α-エチニルエストラ-4-エン-3-オンオルルタートAygestinsh42017-Ent
物性
構造計算による物性
- XLogP
- 3.5
- 極性表面積
- 43.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 695
実験および物理化学的性質
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Pharmaceuticals
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section186.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 161 · 161-162°
- 沸点
- 416.25 °C · 416.25°C (rough estimate)
- 比重(密度)
- 1.1236 · 1.1236 (rough estimate)
- 屈折率
- -34 ° · -34 ° (C=1, Dioxane)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 水にほとんど溶けず、塩化メチレンに溶けやすく、アルコールに溶ける。
- 外見
- Solid
- 色
- 2 CO/ヘキサンからの結晶 · Me2CO/ヘキサンからの結晶
- 水溶解度
- 3.162 mg/L · 3.162mg/L(10℃)
- Merck
- 14 · 14,6697
- 主な用途
- 医薬品低分子化合物
- InChI
- InChI=1/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/s3
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H302 (16.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P263, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 115 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationHazard Traits - Developmental Toxicity
Other Safety InformationIMAP assessments - 19-Norpregn-4-en-20-yn-3-one, 17-(acetyloxy)-, (17.alpha.)-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (16.5%)
毒性情報
Treatment
The treatment of choice for S. aureus infection is penicillin, but in most countries, penicillin-resistance is extremely common and first-line therapy is most commonly a penicillinase-resistant penicillin (for example, oxacillin or flucloxacillin). Combination therapy with gentamicin may be used to treat serious infections like endocarditis, but its use is controversial because of the high risk of damage to the kidneys. The duration of treatment depends on the site of infection and on severity. (L1773)
Health EffectsEnterotoxins are cytotoxic. (L1780)
Exposure RoutesIngestion (L1816) ; inhalation (L1816) ; dermal (L1816)
Toxicity Summary
化学と産業
薬理情報
Metabolism/Metabolites
Free toxin may be removed by opsonization via the reticuloendothelial system (primarily the liver and kidneys) or it may be degraded through cellular internalization via the lysosomes. Lysosomes are membrane-enclosed organelles that contain an array of digestive enzymes, including several proteases.
FDA Pharmacological Classification
NORETHINDRONE ACETATE
Progestin [EPC]; Progesterone Congeners [CS]
MeSH Pharmacological Classification
Chemical substances or agents with contraceptive activity in females. Use for female contraceptive agents in general or for which there is no specific heading.
Contraceptive agents that act on the ENDOCRINE SYSTEM.
用途と製造
UsesEnterotoxin type A is one of many enterotoxins produced by Staphylococcus aureus. (L1780)
Use ClassificationPharmaceuticals
応用分野
使用Progesteron. Norethindrone and acetate in combination with estrogen as contraceptive (oral). It is reasonably anticipated to be a human carcinogen.
一般的な説明Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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