基本情報
- CAS
91-85-0- 標準SMILES
COc1ccc(CN(CCN(C)C)c2ncccn2)cc1- InChIKey
GULNIHOSWFYMRN-UHFFFAOYSA-N- 分子式
- C16H22N4O
- 平均分子量
- 286.37 g/mol
- 単同位体質量
- 286.17936134
概要
Thonzylamine appears as an oily liquid. Used (in the form of the hydrochloride) as an antihistamine.
名称と識別子
- 優先名称
- Thonzylamine
- IUPAC
- N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine
- 現地名
- トンジルアミン
- 英語名
- thonzylamine
- 分子式
- C16H22N4O
- 分子量
- 286.37
名称と別名
thonzylamine91-85-0NeohetramineTonzilamineTonzilaminaThonzylaminumTonamil2-((2-(Dimethylamino)ethyl)(p-methoxybenzyl)amino)pyrimidineR79646H5Z8N,N-Dimethyl-N'-(p-methoxybenzyl)-N'-(2-pyrimidyl)ethylenediamineDTXSID8043864Pyrimidine, 2-((2-(dimethylamino)ethyl)(p-methoxybenzyl)amino)-
名称をさらに表示
N,N-ジメチル-N'-(4-メトキシベンジル)-N'-(2-ピリミジニル)-1,2-エタンジアミントンジラミンN-[2-(ジメチルアミノ)エチル]-N-(4-メトキシベンジル)ピリミジン-2-アミンN-[(4-メトキシフェニル)メチル]-N',N'-ジメチル-N-(2-ピリミジニル)-1,2-エタンジアミンネオヘトラミントンジルアミンN-[(4-メトキシフェニル)メチル]-N′,N′-ジメチル-N-(2-ピリミジニル)-1,2-エタンジアミンN-[2-(ジメチルアミノ)エチル]-N-[(4-メトキシフェニル)メチル]ピリミジン-2-アミンN,N-ジメチル-N′-(4-メトキシベンジル)-N′-(2-ピリミジニル)-1,2-エタンジアミンNCI-C-60708Brn 0284655Einecs 202-103-8thonzylamine USP/EP/BP2-piriMidinaN-[2-(Dimethylamino)ethyl]-N-(4-methoxybenzyl)pyrimidin-2-amine
Pyrimidine, 2-[[2-(dimethylamino)ethyl](p-methoxybenzyl)amino]-N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amineN-(2-(dimethylamino)ethyl)-N-((4-methoxyphenyl)methyl)pyrimidin-2-amineRefChem:189696DTXCID6023864D04AA01R01AC06R06AC06
データベース識別子
- CAS
91-85-0- PubChem CID
- 5457
- DTXSID
DTXSID8043864- ChEMBL
CHEMBL1623738- ChEBI
CHEBI:104017- UNII
- R79646H5Z8
- EC Number
- 202-103-8
- Nikkaji
- J4.646I
物性
構造計算による物性
- XLogP
- 2.6
- 極性表面積
- 41.5 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
- 7
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 273
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
SolubilityHighly Soluble
Melting Point173-176
Physical DescriptionThonzylamine appears as an oily liquid. Used (in the form of the hydrochloride) as an antihistamine.
Collision Cross Section166.44 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 沸点
- 428.74 °C · 428.74°C (rough estimate)
- 比重(密度)
- 1.0426 · 1.0426 (rough estimate)
- 屈折率
- 1.585 · 1.5850 (estimate)
- 貯蔵温度
- Hygroscopic, Refrigerator, Under inert atmosphere
- 溶解性
- DMSO（微量）、メタノール（微量）
- 外見
- 油
- 酸解離定数(Pka)
- 2.17 · pKa 2.17 (Uncertain);8.96 (Uncertain)
- 色
- 薄茶～茶
- 水溶解度
- 5.441 g/L · 5.441g/L(37.5℃)
- 安定性
- 吸湿性
- CAS データベース
- 91 · 91-85-0
- EPAの化学物質情報
- Thonzylamine (91-85-0)
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。
危険有害性情報
Regulatory InformationChemical: 1,2-Ethanediamine, N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyrimidinyl-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Health HazardsACUTE/CHRONIC HAZARDS: Toxic. Hazardous decomposition products. (NTP, 1992)
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile
THONZYLAMINE neutralizes acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides.
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
安全と保護具
Fire Fighting
This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill ResponseSTORAGE PRECAUTIONS: You should keep this material in a tightly-closed container under an inert atmosphere, and store it in a freezer. (NTP, 1992)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
安全データ
- 注意喚起語
- 警告
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H302
化学と産業
薬理情報
ATC Code
D - Dermatologicals
R - Respiratory system
R - Respiratory system
QD - Dermatologicals
QR - Respiratory system
QR - Respiratory system
PharmacodynamicsThonzylamine is a first-generation antihistamine. It antagonizes the action of histamine to relief allergic symptoms like nasal congestion, runny nose, itchy eyes, itchy nose and throat, and sneezing
Mechanism of Action
Thonzylamine competes with histamine for binding to the H1 histamine receptor. Binding of histamine to this receptor stimulates vasodilation and increased vascular permeability leading to nasal congestion and runny nose. Histamine also produces itchiness by stimulating nerve endings which can result in sneezing. By blocking these effects, thonzylamine can reduce or eliminate symptoms of allergic rhinitis.
MeSH Pharmacological ClassificationDrugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists. Classical antihistaminics block the histamine H1 receptors only.
Metabolite PathwaysThonzylamine H1-Antihistamine Action
応用分野
使用Thonzylamine is a selective H1-histamine receptor anatagonists. Tropine esterase inhibitor.
一般的な説明An oily liquid. Used (in the form of the hydrochloride) as an antihistaminic.
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