基本情報
- CAS
54-77-3- 標準SMILES
C[N+]1(C)CCN(c2ccccc2)CC1.[I-]- InChIKey
XFZJGFIKQCCLGK-UHFFFAOYSA-M- 分子式
- C12H19IN2
- 平均分子量
- 318.2 g/mol
- 単同位体質量
- 318.0593
概要
1,1-dimethyl-4-phenylpiperazinium iodide is a quaternary ammonium salt, a N-arylpiperazine, a piperazinium salt and an organic iodide salt. It has a role as a nicotinic acetylcholine receptor agonist.
名称と識別子
- 優先名称
- 1,1-Dimethyl-4-phenylpiperazinium iodide
- IUPAC
- 1,1-dimethyl-4-phenylpiperazin-1-ium iodide
- 現地名
- 1,1-ジメチル-4-フェニルピペラジニウムヨージド
- 英語名
- 1,1-DIMETHYL-4-PHENYLPIPERAZINIUM IODIDE
- 分子式
- C12H19IN2
- 分子量
- 318.2
名称と別名
1,1-Dimethyl-4-phenylpiperazinium iodide54-77-3DMPPDMPP iodideDimethylphenylpiperazinium iodideN,N-Dimethyl-N'-phenylpiperazinium iodide1,1-Dimethyl-4-phenylpiperazine iodideX95H7DRX99NSC-89754CHEBI:4290PIPERAZINIUM, 1,1-DIMETHYL-4-PHENYL-, IODIDE1,1 Dimethyl 4 phenylpiperazine Iodide
名称をさらに表示
1,1-ジメチル-4-フェニルピペラジニウムヨージド1,1-ジメチル-4-フェニルピペラジン-1-イウム·ヨージド1,1-ジメチル-4-フェニルピペラジニウム·ヨージド1-メチル-4-フェニルピペラジニウム1-メチオジド1,1-ジメチル-4-フェニルピペラジニウム ヨウ化物1,1-ジメチル-4-フェニルピペラジニウム・ヨージド1,1-ジメチル-4-フェニルピペラジン-1-イウム・ヨージド1,1-dimethyl-4-phenylpiperazineiodide1,1-dimethyl-4-phenyl-piperaziniuiodide1-METHYL-4-PHENYLPIPERAZINIUM 1-METHIODIDE1,1-Dimethyl-4-phenylpiperazinium Iodide >1,1-Dimethyl-4-phenylpiperazinium iodide,99%1,1-DIMETHYL-4-PHENYLPIPERAZINIUM IODIDE 99%
RefChem:134372Iodide, DimethylphenylpiperaziniumIodide, 1,1-Dimethyl-4-phenylpiperazine200-213-01,1-dimethyl-4-phenylpiperazin-1-ium1,1-dimethyl-4-phenylpiperazin-1-ium iodide1,1-Dimethyl-4-phenyl-piperazinium iodideDimethyl-4-phenylpiperazium iodide
物性
構造計算による物性
- 極性表面積
- 3.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 173
物理化学的性質
- 融点
- 234 · 234-238 °C(lit.)
- 比重(密度)
- 1.3965 · 1.3965 (estimate)
- 貯蔵温度
- 20 °C · −20°C
- 溶解性
- 2 O: · H2O: 21 mg/mL
- 外見
- 粉
- 色
- 白い
- 水溶解度
- 2 O: · H2O: 21mg/mL
- BRN
- 3746109 · 3746109
- InChI
- 1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1
- InChIKey
- XFZJGFIKQCCLGK-UHFFFAOYSA-M
- SMILES
- [I-].C[N+]1(C)CCN(CC1)c2ccccc2
- CAS データベース
- 54 · 54-77-3(CAS DataBase Reference)
化学的性質
化学的特性white fine crystalline powder
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
Warning
H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (97.4%)
安全データ
- wgk
- 3
- rtecs
- TM3385000
- ridadr
- 2811
- hs_code
- 29335995
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 6.1
- packing_group
- III
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
Agents that mimic neural transmission by stimulation of the nicotinic receptors on postganglionic autonomic neurons. Drugs that indirectly augment ganglionic transmission by increasing the release or slowing the breakdown of acetylcholine or by non-nicotinic effects on postganglionic neurons are not included here nor are the nonspecific cholinergic agonists.
Drugs that bind to and activate nicotinic cholinergic receptors (RECEPTORS, NICOTINIC). Nicotinic agonists act at postganglionic nicotinic receptors, at neuroeffector junctions in the peripheral nervous system, and at nicotinic receptors in the central nervous system. Agents that function as neuromuscular depolarizing blocking agents are included here because they activate nicotinic receptors, although they are used clinically to block nicotinic transmission.
応用分野
使用1,1-Dimethyl-4-phenylpiperazinium iodide is nicotinic acetylcholine receptor agonist. Nitrification inhibitor that can potentially increase fertilizer N use efficiency (NUE).
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