3-(3,4-ジヒドロ-2H-ピロール-5-イル)ピリジン
3-(1-ピロリン-2-イル)ピリジン · 3-(3,4-ジヒドロ-2H-ピロール-5-イル)ピリジン · ミオスミン · ミオシミン · 2-(3-ピリジニル)-1-ピロリン · Pyridine, 3-(3,4-dihydro-2H-pyrrol-5-yl)- · NICOTINE RELATED COMPOUND D · 3-(3,4-DIHYDRO-2H-PYRROL-5-YL)PYRIDINE
識別子と物理属性
| CAS No. | 532-12-7 |
|---|---|
| 分子式 | C9H10N2 |
| 平均分子量 | 146.19 g/mol |
| 単同位体質量 | 146.08439833 g/mol |
| SMILES | c1cncc(C2=NCCC2)c1 |
| InChIKey | DPNGWXJMIILTBS-UHFFFAOYSA-N |
| PubChem CID | 442649 |
| ChEMBL | CHEMBL423429 |
| ChEBI | CHEBI:7051 |
| EC No. | 637-297-7 |
| DTXSID | DTXSID70891866 |
| 現地名 | 3-(3,4-ジヒドロ-2H-ピロール-5-イル)ピリジン |
化学・物理的性質
| XLogP | 0.6 |
|---|---|
| 極性表面積 | 25.3 |
| 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 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 163 |
| 融点 | 40.5 - 42 °C42-44°C |
| Physical Description | Solid |
| Kovats Retention Index | 1427.3 |
| Collision Cross Section | 128.2 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]130.49 Ų [M+Na]+ [CCS Type: TW127.92 Ų [M+H]+ [CCS Type: TW |
| 沸点 | 82-83°C 0,5mm |
| 密度 | 1.12±0.1 g/cm3(Predicted) |
| 引火点 | 82-83°C/0.5mm |
| 貯蔵条件 | 2-8°C |
| 溶解度 | メタノール（少々）、水（少々） |
| pKa（酸解離定数） | pK1:5.26 (25°C) |
| 外観・状態 | 個体 |
| 色 | ライトベージュからダークイエローの低融点 |
| BRN | 119254 |
| 安定性 | 湿気、温度に敏感 |
| InChI | InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 |
| InChIKey | DPNGWXJMIILTBS-UHFFFAOYSA-N |
| SMILES | C1=NC=CC=C1C1=NCCC1 |
| LogP（分配係数） | 0.730 (est) |
| CAS データベース | 532-12-7(CAS DataBase Reference) |
化学的特性
Light Yellow Powder
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (87.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 8 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. |
|---|---|
| 規制情報 | Status: Active Update: 24-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34234 |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (87.8%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | UT7660000 |
| 税関コード | 29399990 |
| 危険文句（R） | 22-36/37/38 |
| 危険表示 | Xn |
| 安全措置（S） | 26-36 |
| 危険等級 | IRRITANT, IRRITANT-HARMFULAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
説明
The alkaloids found in tobacco smoke may be separated into those which are volatile in steam and those which are non-volatile. Myosmine occurs in the former group and, although only present in small quantities, is the most fully investigated of these bases. The alkaloid is normally obtained as an oily liquid which may be crystallized. It is optically inactive and readily soluble in light petroleum or Et20. It forms a hydrochloride as a microcrystalline powder which, on sublimation yields colourless rods, m.p. ISS-8°C. The dihydrochloride, also a microcrystalline powder, yields colourless needles on sublimation, m.p. 1S0- 17 Soc. The base also furnishes a dipicrate, m.p. 182-3°C (dec.) and a dipi_x0002_crolonate, m.p. 204°C (dec.). On dehydrogenation it gives 2-(3'-pyridyl)-pyrrole (picrate, m.p. 200°C) identical with that obtained in a similar manner from nornicotine. According to Woodward and his colleagues, the alkaloid is one of several products formed when nicotine is dehydrogenated over prepared quartz at S70°C. It is readily hydrolyzed in H20 to yield 3-pyridyl-r-aminopropyl ketone, forming a crystalline phenylhydrazone, m.p. 20l-2°C.
使用
Myosmine is an alkaloid found in tobacco. Myosmine has been suspected to be a tobacco-independent carcinogenic source.