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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 549
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
- SMILES
- c1ccccc1.Fc2ccc(cc2)[C@@H]3CCN(C[C@H]3COc4ccc5OCOc5c4)Cc6ccccc6
化学的性質
化学的特性Yellow-Thick Oil
安全と法規制
GHS分類
GHS Classification
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
法規制情報
化学と産業
応用分野
使用Paroxetine intermediate
サプライヤー42 社
関連反応
化合物ノート
読み込み中…