CAS 532-12-7 Myosmine (HCID 442649)

名称と識別子

優先名称: Myosmine
IUPAC: 3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine
現地名: 3-(3,4-ジヒドロ-2H-ピロール-5-イル)ピリジン
英語名: MYOSMINE
分子式: C9H10N2
分子量: 146.19

名称と別名

Myosmine532-12-73-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine3-(1-Pyrrolin-2-yl)pyridine2-(3-Pyridyl)-1-pyrrolinePyridine, 3-(3,4-dihydro-2H-pyrrol-5-yl)-CHEBI:7051DTXSID708918669O0A545W4LRefChem:160358DTXCID001009059637-297-7

名称をさらに表示

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NICOTINE RELATED COMPOUND DMYOSIMEyosmineMYSOMINEMyosmingBrn 0119254MYOSMINE(RG)

MFCD00052019MiosmineNicotine EP Impurity D3-(1-PYRROLIN-2-YL)-PYRIDINE3-(4,5-Dihydro-3H-pyrrol-2-yl)-pyridineCHEMBL4234293-(2-Pyrrolin-2-yl)pyridinePyridine, 3-(1-pyrrolin-2-yl)-

データベース識別子

CAS: 532-12-7
PubChem CID: 442649
DTXSID: DTXSID70891866
ChEMBL: CHEMBL423429
ChEBI: CHEBI:7051
UNII: 9O0A545W4L
EC Number: 637-297-7
Nikkaji: J11.722F

物性

構造計算による物性

XLogP: 0.6
極性表面積: 25.3 Å²
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

実験および物理化学的性質

Melting Point40.5 - 42 °C

Physical DescriptionSolid

Kovats Retention Index1427.3

Collision Cross Section · 2 件

128.2 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

130.49 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；127.92 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点: 42 · 42-44°C
沸点: 82 · 82-83°C 0,5mm
比重(密度): 1.12 · 1.12±0.1 g/cm3(Predicted)
闪点: 82 · 82-83°C/0.5mm
貯蔵温度: 2 · 2-8°C
溶解性: メタノール（少々）、水（少々）
酸解離定数(Pka): 1 · pK1:5.26 (25°C)
外見: 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 · 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: 0.73 · 0.730 (est)
CAS データベース: 532 · 532-12-7(CAS DataBase Reference)

化学的性質

化学的特性Light Yellow Powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (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 exposure; Respiratory 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.

危険有害性情報

Regulatory InformationStatus: Active Update: 24-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34234

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (87.8%)

法規制情報

Regulatory InformationStatus: Active Update: 24-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34234

安全データ

wgk: 3
rtecs: UT7660000
hs_code: 29399990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36
hazard_class: IRRITANT, IRRITANT-HARMFUL
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular

応用分野 · 2 件

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.

上流・下流製品情報

上流原料

1-(1-buten-1-yl)-2-Pyrrolidinone 1-Propanone,3-(dimethylamino)-1-(3-pyridinyl)-, hydrochloride (1:1)1-Trimethylsilyloxy-1-(3-pyridyl)-ethene 3-ニコチノイルプロピオノニトリル 1-(pyridin-3-yl)cyclobutanol (+)-3-[(2R)-1-メチル-2-ピロリジニル]ピリジン 3-アセチルピリジン 1-ビニル-2-ピロリドンニコチン酸メチルニコチン酸エチル 3-(1-メチル-1H-ピロール-2-イル)ピリジン DIHYDRO NICOTYRINE

下流製品

3-[(2S)-ピロリジン-2α-イル]ピリジン 1-(2-Pyridin-3-yl-pyrrolidin-1-yl)-ethanone

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化合物ノート

読み込み中…

3-(3,4-ジヒドロ-2H-ピロール-5-イル)ピリジン

基本情報