(3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-1-benzyl-4-(4-fluorophenyl)piperidine

HCID 9953865

基本情報

CAS
105813-14-7
標準SMILES
Fc1ccc([C@@H]2CCN(Cc3ccccc3)C[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey
AGTKMLMRHVWXHN-URXFXBBRSA-N
分子式
C26H26FNO3
平均分子量
419.5 g/mol
単同位体質量
419.18967185

名称と識別子

優先名称
(3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-1-benzyl-4-(4-fluorophenyl)piperidine
IUPAC
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidine
英語名
trans N-Benzyl Paroxetine
分子式
C26H26FNO3
分子量
419.49

名称と別名

(3S,4r)-3-[(1,3-benzodioxol-5-yloxy)methyl]-1-benzyl-4-(4-fluorophenyl)piperidine(3S,4R)-3-((1,3-Benzodioxol-5-yloxy)methyl)-1-benzyl-4-(4-fluorophenyl)piperidineRefChem:401511929-011-7105813-14-7(-)-N-BenzylparoxetineN-BenzylparoxetineMLV7RU9XDD(3S,4R)-3-((Benzo[d][1,3]dioxol-5-yloxy)methyl)-1-benzyl-4-(4-fluorophenyl)piperidine(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidine(3S,4R)-3-(((1,3-Benzodioxol-5-yl)oxy)methyl)-1-benzyl-4-(4-fluorophenyl)piperidinePiperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-(phenylmethyl)-, (3S,4R)-
名称をさらに表示
Paxil Impurity 27trans N-Benzyl ParoxetineParoxetine HCl Anhydrous EP Impurity CParoxetine hydrochloride EP impurity CParoxetine EP Impurity C(N-Benzyl Paroxetine)Paroxetine Hydrochloride Anhydrous EP Impurity CParoxetine Anhydrous EP Impurity C (N-benzylparoxetine)Paroxetine Impurity 21(Paroxetine HCl Anhydrous EP Impurity C)
Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-(phenylmethyl)-, trans-(-)-starbld0017939UNII-MLV7RU9XDD(3S,4R)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-1-benzyl-4-(4-fluorophenyl)piperidine hydrochlorideParoxetine EP Impurity CC26H26FNO3SCHEMBL7240803AGTKMLMRHVWXHN-URXFXBBRSA-N

データベース識別子

CAS
105813-14-7
PubChem CID
9953865
DTXSID
DTXSID401123259
UNII
MLV7RU9XDD
EC Number
929-011-7
Nikkaji
J2.113.869J

物性

構造計算による物性

XLogP
5.5
極性表面積
30.9 Ų
水素結合供与体数
0
水素結合受容体数
5
回転可能結合数
6
重原子数
31

物理化学的性質

貯蔵温度
Refrigerator
溶解性
Ethyl Acetate (Slightly), Methanol (Slightly)
BRN
9809201 · 9809201
主な用途
医薬品(低分子化合物)
InChI
1S/C26H26FNO3/c27-22-8-6-20(7-9-22)24-12-13-28(15-19-4-2-1-3-5-19)16-21(24)17-29-23-10-11-25-26(14-23)31-18-30-25/h1-11,14,21,24H,12-13,15-18H2/t21-,24-/m0/s1
InChIKey
AGTKMLMRHVWXHN-URXFXBBRSA-N

化学的性質

化学的特性Yellow-Thick Oil

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin];H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation];H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure];H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 20-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24367
Hazard Classes and CategoriesAcute Tox. 4 (100%);Skin Sens. 1B (100%);Acute Tox. 4 (100%);STOT RE 2 (100%);Aquatic Acute 1 (100%);Aquatic Chronic 1 (100%)

法規制情報

Regulatory InformationStatus: Active Update: 20-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24367

化学と産業

応用分野

使用Paroxetine intermediate

サプライヤー42 社

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]

関連反応

2 件

化合物ノート

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