基本情報
- CAS
15372-35-7- 標準SMILES
CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O- InChIKey
KHLJKRBMZVNZOC-UHFFFAOYSA-N- 分子式
- C18H22O3
- 平均分子量
- 286.4 g/mol
- 単同位体質量
- 286.15689456
概要
Methallenestril is a member of naphthalenes.
名称と識別子
- 優先名称
- Methallenestril
- IUPAC
- 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
- 現地名
- メタレネストリル
- 英語名
- methallenestril
- 分子式
- C18H22O3
- 分子量
- 286.369
名称と別名
METHALLENESTRILMethallenestrolVallestrilNovestrine517-18-0MethallenoestrilMetalenestriloMethallenestrilum3-(6-Methoxy-2-naphthyl)-2,2-dimethylpentanoic acidNSC-74235XL025389JSbeta-Ethyl-6-methoxy-alpha,alpha-dimethyl-2-naphthalenepropionic acid
名称をさらに表示
メタレネストリルβ-エチル-6-メトキシ-α,α-ジメチル-2-ナフタレンプロピオン酸エルコストロール3-(6-メトキシ-2-ナフチル)-2,2-ジメチルペンタン酸バレストリルメタレンストリル3-(6-メトキシナフタレン-2-イル)-2,2-ジメチルペンタン酸Ercostrolmethallenestril USP/EP/BP3-(6-methoxy-2-naphthyl)-2,2-dimethyl-valeric acid3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid3-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-pentanoic acid2-Naphthalenepropanoic acid, β-ethyl-6-methoxy-α,α-dimethyl-
DTXSID7023275beta-(6-Methoxy-2-naphthyl)-alpha,alpha-dimethylvaleric acid2-Naphthalenepropanoic acid, beta-ethyl-6-methoxy-alpha,alpha-dimethyl-2-Naphthalenepropionic acid, beta-ethyl-6-methoxy-alpha,alpha-dimethyl-RefChem:811306DTXCID803275G03CB03G03CC03
物性
構造計算による物性
- XLogP
- 4.7
- 極性表面積
- 46.5 Ų
- 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
- 5
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 363
実験および物理化学的性質
Color/FormCRYSTALS FROM DIL METHANOL
SolubilitySOL IN ETHER & VEGETABLE OILS; INSOL IN WATER; FREELY SOL IN CHLOROFORM
Melting Point139-140 °C
物理化学的性質
- 融点
- 139 · 139-140°
- 沸点
- 437 · 437.0±20.0 °C(Predicted)
- 比重(密度)
- 1.108 · 1.108±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 4.88 · 4.88±0.50(Predicted)
化学的性質
化学的特性Crystals.Soluble in ether, vegetable oils.
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。
毒性情報
Human Toxicity Excerpts
BREAST ENLARGEMENT & NODULARITY OCCURRED IN BOTH MALE & FEMALE CHILDREN AFTER CONSUMPTION OF VITAMIN CAPSULES CONTAMINATED WITH ESTROGENS. /ESTROGEN/
MALAISE, IRRITABILITY, & DEPRESSION...OCCUR WITH SMALL DOSES &...WITH LARGE DOSES. EFFECT ON LIBIDO IS ERRATIC, BEING INCR IN SOME & DECR IN OTHERS. ... CHANGES IN CONCN OF SOME OF CLOTTING FACTORS IN BLOOD...INCR INCIDENCE OF THROMBOPHLEBITIS & THROMBOEMBOLISM IN...SUPERFICIAL & DEEP VEINS. /ESTROGENS/
PULMONARY EMBOLISM, CEREBRAL EMBOLISM WITH STROKE & MESENTERIC VASCULAR OCCULSION OCCUR. CORONARY THROMBOSIS...INCR... ALTER HEPATIC FUNCTION, WHICH... ALTER...TESTS OF LIVER FUNCTION AS WELL AS VARIOUS SYNTHETIC & BIOTRANSFORMATION PROCESSES. ...DECR IN GLUCOSE TOLERANCE, & DIABETES MELLITUS MAY BE EXACERBATED. /ESTROGENS/
SERUM TRIGLYCERIDES RISE, &...HYPERLIPIDEMIA MAY OCCUR... COMPOSITION IS ALTERED...INCR OF GALL STONES... PORPHYRIA MAY BE PROVOKED. CHANGES IN CONCN OF BLOOD PROTEINS MAY OCCUR; THYROXINE- & GLUCOCORTICOID-BINDING PROTEINS ARE INCR, WHICH MAY ALTER ENDOCRINE RELATIONSHIPS. /ESTROGENS/
For more Human Toxicity Excerpts (Complete) data for METHALLENESTRIL (10 total), please visit the HSDB record page.
安全データ
- 有毒物質データの
- 517-18-0(Hazardous Substances Data)
化学と産業
薬理情報
ATC Code
G - Genito urinary system and sex hormones
G - Genito urinary system and sex hormones
QG - Genito urinary system and sex hormones
QG - Genito urinary system and sex hormones
Mechanism of Action
CONSIDERABLE PROGRESS HAS BEEN MADE IN ELUCIDATION OF MECHANISM OF ACTION OF ESTROGENS... PUTATIVE RECEPTOR PROTEINS FOR HORMONE HAVE BEEN DETECTED IN QUANTITY ONLY IN ESTROGEN-RESPONSIVE TISSUES... /ESTROGENS/
ESTROGENS ARE FIRST BOUND WITH VERY HIGH AFFINITY TO A CYTOPLASMIC 8 S RECEPTOR PROTEIN, WHICH THEN DISSOCIATES INTO A 4 S WITH ESTROGEN ATTACHED. ... THE ESTROGEN COMPLEX IS CONVERTED TO A 5 S SPECIES THAT IS TRANSPORTED TO THE NUCLEUS, WHERE ULTIMATE BINDING OF ESTROGEN-CONTAINING COMPLEX OCCURS. /ESTROGENS/
THE ACTIVITY OF...SYNTHETIC...ESTROGENS DEPENDS ON PRESENCE OF HYDROXYL GROUPS @ EXTREMITIES OF THEIR MOLECULES... HYDROXYLS...INVOLVED IN BINDING WITH SPECIFIC RECEPTOR PROTEINS, PRESENT IN CYTOSOL OF CELLS IN TARGET ORGANS. /ESTROGENS/
Absorption, Distribution and Excretion
ESTROGENS USED IN THERAPY ARE...READILY ABSORBED THROUGH SKIN & MUCOUS MEMBRANES. WHEN THEY ARE APPLIED FOR LOCAL ACTION, ABSORPTION IS OFTEN SUFFICIENT TO CAUSE SYSTEMIC EFFECTS, & IN FACTORY WORKERS GYNECOMASTIA HAS FOLLOWED HANDLING OF DIETHYLSTILBESTROL WITHOUT GLOVES. /ESTROGENS/
URINARY EXCRETION RATE OF ESTROGENS IS QUITE SIMILAR WHETHER AGENTS ARE GIVEN ORALLY OR INTRAVENOUSLY, WHICH SUGGESTS THAT ABSORPTION OF MOST ESTROGENS FROM GI TRACT IS PROMPT & QUITE COMPLETE. /ESTROGENS/
NATURAL ESTROGENS ARE SOL IN WATER, &, WHEN INJECTED DISSOLVED IN OIL, ARE RAPIDLY ABSORBED & QUICKLY METABOLIZED. ... INACTIVATION OF ESTROGEN IN BODY IS CARRIED OUT MAINLY IN THE LIVER. /ESTROGENS/
CERTAIN PROPORTION OF ESTROGEN REACHING.../THE LIVER/ IS EXCRETED INTO THE BILE, ONLY TO BE REABSORBED FROM THE INTESTINE & CARRIED BACK AGAIN TO THE LIVER BY THE PORTAL VEIN. /ESTROGENS/
用途と製造
UsesMEDICATION
関連反応
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化合物ノート
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