FEXOフェナジノン
2-(4-(4-(4-(Hydroxydiphenylmethyl)piperidin-1-yl)butanoyl)phenyl)-2-methylpropanoic acid
基本情報
- CAS
76811-98-8- 標準SMILES
CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1- InChIKey
NGAKDIWPTMPPFP-UHFFFAOYSA-N- 分子式
- C32H37NO4
- 平均分子量
- 499.6 g/mol
- 単同位体質量
- 499.27225866
名称と識別子
- 優先名称
- 2-(4-(4-(4-(Hydroxydiphenylmethyl)piperidin-1-yl)butanoyl)phenyl)-2-methylpropanoic acid
- IUPAC
- 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
- 現地名
- FEXOフェナジノン
- 英語名
- Fexofenadinone
- 分子式
- C32H37NO4
- 分子量
- 499.65
名称と別名
76811-98-82-(4-(4-(4-(Hydroxydiphenylmethyl)piperidin-1-yl)butanoyl)phenyl)-2-methylpropanoic acidVJS2R7DKY1UNII-VJS2R7DKY12-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acidEC 616-390-6Benzeneacetic acid, 4-(4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-oxobutyl)-alpha,alpha-dimethyl-2-(4-(4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)-1-OXOBUTYL)PHENYL)-2,2-DIMETHYLACETIC ACID4-(1-OXO-4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)BUTYL)-.ALPHA.,.ALPHA.-DIMETHYLBENZENEACETIC ACID4-(4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)-1-OXOBUTYL)-.ALPHA.,.ALPHA.-DIMETHYLBENZENEACETIC ACID4-(4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)-1-OXOBUTYL)-.ALPHA.,.ALPHA.-DIMETHYLPHENYLACETIC ACID4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethylphenylacetic acid
名称をさらに表示
FEXOフェナジノンFexofenadine Related Compound A (4-[1-oxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-alpha,alpha-dimethyl benzeneacetic acid)FexofenadinoneFEXOFEDINE IMP-Afexofenadine Imp-AFexofenadine EP Imp AFEXOFEDINE IMPURITY AFexofenadine EP Impurity AFexofenadine EP Impurity 1Fexofenadine impurity A CRS2-[4-[4-[4-(Hydroxydiphenylmethyl)pFexofenadine USP Related Compound A
BENZENEACETIC ACID, 4-(1-OXY-4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)BUTYL)-.ALPHA.,.ALPHA.-DIMETHYLBENZENEACETIC ACID, 4-(4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)-1-OXOBUTYL)-.ALPHA.,.ALPHA.-DIMETHYL-2-(4-(4-(4-(hydroxy-diphenyl-methyl)-piperidin-1-yl-)-butyryl-)-phenyl)-2-methyl-propionic acid2-(4-{4-[4-(hydroxy-diphenyl-methyl)-piperidin-1-yl-]-butyryl-}-phenyl)-2-methyl-propionic acid4-(4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)-1-OXOBUTYL)-ALPHA,ALPHA-DIMETHYLBENZENEACETIC ACID4-(4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)-1-OXOBUTYL)-ALPHA,ALPHA-DIMETHYLPHENYLACETIC ACID4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethylbenzeneacetic acidBenzeneacetic acid, 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethyl-
データベース識別子
- CAS
76811-98-8- PubChem CID
- 9935699
- DTXSID
DTXSID401120205- UNII
- VJS2R7DKY1
- EC Number
- 616-390-6
- Nikkaji
- J487.547H
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 77.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 10
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 718
物理化学的性質
- 融点
- 164 · 164-166 °C
- 沸点
- 693.9 · 693.9±55.0 °C(Predicted)
- 比重(密度)
- 1.165 · 1.165
- 貯蔵温度
- Hygroscopic, Refrigerator, Under inert atmosphere
- 溶解性
- 水性酸 (マイルド)、DMSO (マイルド、加熱、超音波処理)、メタノール (非常にマイルド)
- 外見
- powder
- 酸解離定数(Pka)
- 4.16 · 4.16±0.10(Predicted)
- 色
- ホワイトからライトグレー
- 安定性
- 吸湿性
- 主な用途
- 医薬品低分子化合物
- InChIKey
- XQCMRFZRWWQASZ-UHFFFAOYSA-N
- SMILES
- N2(CCC(CC2)C(c4ccc(cc4)O)c3ccccc3)CCCC(=O)c1ccc(cc1)C(C)(C)C(=O)O
化学的性質
化学的特性Off-White to Light Grey Solid
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
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory InformationREACH registered substance: Benzeneacetic acid, 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethyl- (EC: 616-390-6)
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
安全データ
- wgk
- WGK 3
- hs_code
- 2933399090
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用The oxo analogue of Fexofenadine (F322470); H1-histamine receptor antagonist and an active metabolite of Terfenadine (T114500).
関連反応
30 件
化合物ノート
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