Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
트랜스-3-(3-피리딜)아크릴산
트랜스-3-(3-피리딜)아크릴산 · AKOS AUF2066 · RARECHEM BK HC S246 · 3-PYRIDYLACRYLIC ACID · B-(3-PYRIDYL)ACRYLIC ACID · 3-(3-Pyridine)acrylic acid · Trans pyridyl acrylic acid · 3-PYRIDIN-3-YL-ACRYLIC ACID
식별자 및 물리적 특성
| CAS No. | 1126-74-5 |
|---|---|
| 분자식 | C8H7NO2 |
| 평균 분자량 | 149.15 g/mol |
| 단동위원소 질량 | 149.04767847 g/mol |
| SMILES | O=C(O)/C=C/c1cccnc1 |
| InChIKey | VUVORVXMOLQFMO-ONEGZZNKSA-N |
| PubChem CID | 776396 |
| ChEMBL | CHEMBL1771759 |
| EC No. | 606-291-6 |
| DTXSID | DTXSID701305000 |
| 현지명 | 트랜스-3-(3-피리딜)아크릴산 |
화학 및 물리적 성질
| XLogP | 0.8 |
|---|---|
| 극성 표면적 | 50.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 165 |
| 용해도 | >22.4 [ug/mL] (The mean of the results at pH 7.4) |
| 녹는점 | 232-235 °C (dec.)(lit.) |
| 끓는 점 | 307.6±17.0 °C(Predicted) |
| 밀도 | 1.261±0.06 g/cm3(Predicted) |
| 저장 조건 | Inert atmosphere,2-8°C |
| pKa(산도 계수) | 3.13±0.10(Predicted) |
| 물리적 상태 | 가루 |
| 색상 | 하얀색 |
| BRN | 113290 |
| InChI | InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/b4-3+ |
| InChIKey | VUVORVXMOLQFMO-ONEGZZNKSA-N |
| SMILES | C(O)(=O)/C=C/C1=CC=CN=C1 |
화학적 성질
white to off-white 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 (100%): 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 65 reports by companies from 4 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 (100%)Eye Irrit. 2A (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29333990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| F 고인화성물질 | 10 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
trans-3-(3-Pyridyl)acrylic acid is a useful synthetic intermediate. It is also used to prepare aminomethyl benzimidazoles, which acts as an inhibitor of gelatinase B. Further, it is used in the preparation of aminopyridines as antibacterial enoyl acyl carrier protein reductase inhibitors.
일반 설명
trans-3-(3-Pyridyl)acrylic acid, a bifunctional ligand with both hard and soft coordination sites, is mainly used in constructing heterometallic complexes.