Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
디에틸1,4-디히드로-2,6-디메틸-3,5-피리딘디카르복실레이트
디에틸1,4-디히드로-2,6-디메틸-3,5-피리딘디카르복실레이트 · diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate · DILUDINE · hantzschester · ethidine · hantzsch esters · etidin · 1,4-DIHYDRO-2,6-DIMETHYL-3,5-PYRIDINEDICARBOXYLIC ACID DIETHYL ESTER
식별자 및 물리적 특성
| CAS No. | 1149-23-1 |
|---|---|
| 분자식 | C13H19NO4 |
| 평균 분자량 | 253.29 g/mol |
| 단동위원소 질량 | 253.13140809 g/mol |
| SMILES | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1 |
| InChIKey | LJXTYJXBORAIHX-UHFFFAOYSA-N |
| PubChem CID | 70849 |
| ChEMBL | CHEMBL1521734 |
| EC No. | 214-561-6 |
| DTXSID | DTXSID80150895 |
| 현지명 | 디에틸1,4-디히드로-2,6-디메틸-3,5-피리딘디카르복실레이트 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 64.6 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 18 |
| 형식 전하 | 0 |
| 복잡도 | 383 |
| 녹는점 | 178-183 °C(lit.) |
| 끓는 점 | 351.8±42.0 °C(Predicted) |
| 밀도 | 1.104±0.06 g/cm3(Predicted) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 유기 용매에 용해됩니다. |
| pKa(산도 계수) | 3.50±0.70(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 노란색 |
| InChI | InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3 |
| InChIKey | LJXTYJXBORAIHX-UHFFFAOYSA-N |
| SMILES | C1(C)NC(C)=C(C(OCC)=O)CC=1C(OCC)=O |
화학적 성질
Light green solid
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.8%) |
| 수질 위해 등급(WGK) | 2 |
| RTECS 번호 | US7970100 |
| 독성 | LD50 oral in dog: > 12gm/kg |
| 관세 코드 | 29333990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26 |
용도
용도
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate is a hydrogen source in conjugate reduction and organocatalytic reductive amination. It is used as a hydrogen source in organocatalytic reductive amination and conjugate reduction.