Tryptophol
2-(1H-INDOL-3-YL)ETHAN-1-OL · INDOLE-3-ETHANOL · IEA · 3-(2-HYDROXYETHYL)INDOLE · 3-INDOLEETHANOL · Indoleethanol · B-3-INDOLYLETHANOL · BETA-3-INDOLYLETHANOL
식별자 및 물리적 특성
| CAS No. | 526-55-6 |
|---|---|
| 분자식 | C10H11NO |
| 평균 분자량 | 161.2 g/mol |
| 단동위원소 질량 | 161.08406397 g/mol |
| SMILES | OCCc1c[nH]c2ccccc12 |
| InChIKey | MBBOMCVGYCRMEA-UHFFFAOYSA-N |
| PubChem CID | 10685 |
| ChEMBL | CHEMBL226545 |
| ChEBI | CHEBI:17890 |
| EC No. | 208-393-2 |
| DTXSID | DTXSID2060173 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 36 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 149 |
| 물질 분류 | Biological Agents -> Amino Acids and Derivatives |
| 녹는점 | 59 °C56-59 °C(lit.) |
| Physical Description | Solid[Merck Index] Brown or yellow solid[Alfa Aesar MSDS] |
| Collision Cross Section | 133.6 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]133.8 Ų [M+H]+ |
| 끓는 점 | 174 °C (2.02527 mmHg) |
| 밀도 | 1.0840 (rough estimate) |
| 굴절률 | 1.5200 (estimate) |
| 인화점 | 255 °C |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 메탄올: 0.1 g/mL, 투명 |
| pKa(산도 계수) | 15.16±0.10(Predicted) |
| 물리적 상태 | 결정질 덩어리, 결정, 플레이크 또는 분말 |
| 색상 | 황백색에서 갈색까지 |
| 용해도 | 10g/L(20℃) |
| Merck | 14,9798 |
| BRN | 125553 |
| InChI | 1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 |
| InChIKey | MBBOMCVGYCRMEA-UHFFFAOYSA-N |
| SMILES | OCCc1c[nH]c2ccccc12 |
| LogP(분배 계수) | 1.280 (est) |
| NIST | 1H-indole-3-ethanol(526-55-6) |
| EPA | 1H-Indole-3-ethanol (526-55-6) |
화학적 성질
3-(2-Hydroxyethyl)indole [526-55-6], tryptophol, C10H11NO, Mr 161.20, mp 59 ℃, bp 174 ℃, (2 kPa) forms colorless prisms or flakes that are readily soluble in methanol, ethanol, diethyl ether, chloroform, and acetone, soluble in benzene, and slightly soluble in water. It is produced by reacting methyl-1H-indole-3-acetate with lithium aluminum hydride, or through reduction of methyl-1H-indole-3-glyoxylate with sodium borohydride. The antihypertensive Indoramin is produced from tryptophol.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.WarningH302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 유해성 요약 | Causes somnolence in intraperitoneal lethal-dose studies of mice (LD50 = 351 mg/kg)[RTECS] May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (25%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | KL3685000 |
| 독성 | LD50 intraperitoneal in mouse: 351mg/kg |
| 관세 코드 | 29339990 |
| 위험 표시 | Xi |
| 안전 문구(S) | 24/25 |
| 기존화학 물질 | KE-21012 |
| F 고인화성물질 | 8 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Tryptophol is a metabolite formed in the liver after disulfiram treatment that induces sleep in humans. It is also a secondary product of alcoholic fermentation.