10,11-ジヒドロ-5H-ジベンゾ[b,f]アゼピン
Iminodibenyl
基本情報
- CAS
494-19-9- 標準SMILES
c1ccc2c(c1)CCc1ccccc1N2- InChIKey
ZSMRRZONCYIFNB-UHFFFAOYSA-N- 分子式
- C14H13N
- 平均分子量
- 195.26 g/mol
- 単同位体質量
- 195.10479942
概要
core structure of clomipramine
名称と識別子
- 優先名称
- Iminodibenyl
- IUPAC
- 6,11-dihydro-5H-benzo[b][1]benzazepine
- 現地名
- 10,11-ジヒドロ-5H-ジベンゾ[b,f]アゼピン
- 英語名
- Iminodibenzyl
- 分子式
- C14H13N
- 分子量
- 195.26
名称と別名
Iminodibenzyl494-19-910,11-Dihydro-5H-dibenzo[b,f]azepineIminobibenzyl10,11-Dihydro-5H-dibenz[b,f]azepine2,2'-Iminodibenzyl2,2'-IminobibenzylIminodibenyl5H-Dibenz[b,f]azepine, 10,11-dihydro-10,11-Dihydrodibenz(b,f)azepineRP 23669NSC 72110
名称をさらに表示
10,11-ジヒドロ-5H-ジベンゾ[b,f]アゼピン2,2'-イミノジベンジルイミノジベンジル10,11-ジヒドロ-5H-ジベンズ[B,F]アゼピンイミノジベンジル, 97%2-アザトリシクロ[9.4.0.03,8]ペンタデカ-1(15),3,5,7,11,13-ヘキサエン2,2′-イミノジベンジルIMIDODIBENZYLlminodibenzylIminodibenzyyl
10,11-Dihydro-5-dibenz(b,f)azepineDTXSID80494145H-Dibenz(b,f)azepine, 10,11-dihydro-EINECS 207-787-110,11-Dihydro-5H-dibenz(b,f)azepineBRN 0152732262BX7OE3UDTXCID7029374
データベース識別子
- CAS
494-19-9- PubChem CID
- 10308
- DTXSID
DTXSID8049414- ChEMBL
CHEMBL63054- UNII
- 262BX7OE3U
- EC Number
- 207-787-1
- Nikkaji
- J24.600J
物性
構造計算による物性
- XLogP
- 3.8
- 極性表面積
- 12 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 191
物理化学的性質
- 融点
- 105 · 105-108 °C (lit.)
- 沸点
- 321.94 °C · 321.94°C (rough estimate)
- 比重(密度)
- 1.0778 · 1.0778 (rough estimate)
- 屈折率
- 1.6353 · 1.6353 (estimate)
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- クロロホルム（微量）、酢酸エチル（微量、加熱）、メタノール（微量）
- 外見
- 結晶性粉末
- 酸解離定数(Pka)
- 0.83 · 0.83±0.20(Predicted)
- 色
- 黄色からベージュ
- BRN
- 152732 · 152732
- InChI
- InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2
- InChIKey
- ZSMRRZONCYIFNB-UHFFFAOYSA-N
- SMILES
- N1C2=CC=CC=C2CCC2=CC=CC=C12
- LogP
- 4.27 · 4.27
- CAS データベース
- 494 · 494-19-9(CAS DataBase Reference)
- NISTの化学物質情報
- 5 H-Dibenz[b,f]azepine, · 5H-Dibenz[b,f]azepine, 10,11-dihydro-(494-19-9)
- EPAの化学物質情報
- 5 H-Dibenz[b,f]azepine, · 5H-Dibenz[b,f]azepine, 10,11-dihydro- (494-19-9)
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 1.5% (1 of 67) of reports.
Warning
H317 (37.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
REACH registered substance: 10,11-dihydro-5H-dibenz[b,f]azepine (EC: 207-787-1)
5H-Dibenzb,fazepine, 10,11-dihydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Sens. 1 (37.3%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- HN8950000
- hs_code
- 29339930
- risk_code
- 36-36/37/38
- 化審法
- (5)-3872
- hazard_code
- Xi
- safety_code
- 22-24/25-39-26-36/37/39-27
- hazard_class
- IRRITANT
- Hazard Classifications
- Skin Sens. 1
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
General Manufacturing Information5H-Dibenz[b,f]azepine, 10,11-dihydro-: ACTIVE
応用分野
説明Iminodibenzyl was not a new drug. It had been discovered in 1898 and used briefly as an intermediate, in the preparation of Sky Blue, a dye stuff. Iminodibenzyl, however, had a tricyclic ring structure, similar in appearance to the phenothiazines. Iminodibenzyl is an important drug intermediate, which can be used for the medicine synthesis as a tristimania and epilepsia.
使用10,11-Dihydro-5H-dibenzo[b,f]azepine is a metabolite of the tricyclic antidepressant, Imipramine (I465980). 10,11-Dihydro-5H-dibenzo[b,f]azepine can be used as a chromogenic probe for the quantification of hydrogen peroxide and glucose.
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
調製方法
製造方法Iminodibenzyl is obtained from o-nitrotoluene by condensation, reduction and cyclization.
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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