5-메톡시그라민
5-메톡시그라민 · 5-methoxy-3-(dimethylaminomethyl)indole · NSC 88885 · methoxygramine · 5-Methoxygramine · TIMTEC-BB SBB003509 · 5-METHOXYGRAMINE 99% · 5-Methoxygramine,99%
식별자 및 물리적 특성
| CAS No. | 16620-52-3 |
|---|---|
| 분자식 | C12H16N2O |
| 평균 분자량 | 204.27 g/mol |
| 단동위원소 질량 | 204.12626313 g/mol |
| SMILES | COc1ccc2[nH]cc(CN(C)C)c2c1 |
| InChIKey | GOERTRUXQHDLHC-UHFFFAOYSA-N |
| PubChem CID | 27965 |
| ChEMBL | CHEMBL3769622 |
| EC No. | 240-669-8 |
| DTXSID | DTXSID30168081 |
| 현지명 | 5-메톡시그라민 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 극성 표면적 | 28.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 208 |
| 녹는점 | 123-126 °C (lit.) |
| 끓는 점 | 342.77°C (rough estimate) |
| 밀도 | 1.0565 (rough estimate) |
| 굴절률 | 1.6000 (estimate) |
| 저장 조건 | Refrigerator (+4°C) |
| pKa(산도 계수) | 16.70±0.30(Predicted) |
| BRN | 170533 |
| InChI | 1S/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3 |
| InChIKey | GOERTRUXQHDLHC-UHFFFAOYSA-N |
| SMILES | COc1ccc2[nH]cc(CN(C)C)c2c1 |
화학적 성질
white to almost white crystalline powder
안전 및 규제
| GHS 분류 | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | NL7700000 |
| 독성 | mouse,LD50,intraperitoneal,130mg/kg (130mg/kg),Psychopharmacologia Vol. 16, Pg. 385, 1970. |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 34-22 |
| 위험 표시 | C,Xi |
| 안전 문구(S) | 22-24/25 |
| F 고인화성물질 | 10 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
• ;Reactant for preparation of dopamine D2 receptor antagonists1• ;Reactant for asymmetric preparation of ethenyl(tetrahydro)carbazoledicarboxylates via gold(I)-catalyzed intramolecular Friedel-Crafts allylic alkylation reaction2• ;Reactant for preparation of N-substituted 3-aryl-8-azabicyclo[3.2.1]octan-3-ols as dopamine D2-like receptor ligands3• ;Reactant for preparation of substituted N-trimethoxybenzoyl indoles, indolines, and a tetrahydroquinoline via N-aroylation with trimethoxybenzoyl chloride or anhydride as antitubulin agents4• ;Reactant for preparation of in