Myosmine
Pyridine, 3-(3,4-dihydro-2H-pyrrol-5-yl)- · NICOTINE RELATED COMPOUND D · 3-(3,4-DIHYDRO-2H-PYRROL-5-YL)PYRIDINE · MYOSIME · yosmine · MYSOMINE · MYOSMINE · Myosming
식별자 및 물리적 특성
| CAS No. | 532-12-7 |
|---|---|
| 분자식 | C9H10N2 |
| 평균 분자량 | 146.19 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 25.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 163 |
| 녹는점 | 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 |
| 끓는 점 | 82-83°C 0,5mm |
| 밀도 | 1.12±0.1 g/cm3(Predicted) |
| 인화점 | 82-83°C/0.5mm |
| 저장 조건 | 2-8°C |
| 용해도 | 메탄올(약간), 물(적당)에 용해됨 |
| pKa(산도 계수) | pK1:5.26 (25°C) |
| 물리적 상태 | 고체 |
| 색상 | 연한 베이지부터 진한 노란색까지 |
| BRN | 119254 |
| 안정성 | 습기, 온도에 민감함 |
| 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(분배 계수) | 0.730 (est) |
화학적 성질
Light Yellow Powder
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | UT7660000 |
| 관세 코드 | 29399990 |
| 위험 문구(R) | 22-36/37/38 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36 |
| 위험 등급 | IRRITANT, IRRITANT-HARMFULAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
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.
용도
Myosmine is an alkaloid found in tobacco. Myosmine has been suspected to be a tobacco-independent carcinogenic source.