Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
D-발리놀
(R)-(-)-2-아미노-3-메틸-1-부탄올 · D-발리놀 · D-VALINOL · 2-AMINO-3-METHYLBUTAN-1-OL · D-Val-ol · D-VALINAL · R-VALINOL · H-D-VAL-OL
식별자 및 물리적 특성
| CAS No. | 4276-09-9 |
|---|---|
| 분자식 | C5H13NO |
| 평균 분자량 | 103.16 g/mol |
| 단동위원소 질량 | 103.09971404 g/mol |
| SMILES | CC(C)[C@@H](N)CO |
| InChIKey | NWYYWIJOWOLJNR-YFKPBYRVSA-N |
| PubChem CID | 6950587 |
| EC No. | 628-067-7 |
| DTXSID | DTXSID80426204 |
| 현지명 | D-발리놀 |
화학 및 물리적 성질
| XLogP | 0 |
|---|---|
| 극성 표면적 | 46.3 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 45 |
| 녹는점 | 35-36 °C(lit.) |
| 끓는 점 | 189-190 °C(lit.) |
| 밀도 | 0.931 g/mL at 20 °C(lit.) |
| 굴절률 | n20/D 1.455 |
| 인화점 | 194 °F |
| 저장 조건 | Keep in dark place,Inert atmosphere,2-8°C |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 저융점 결정 또는 결정질 덩어리 |
| pKa(산도 계수) | 12.82±0.10(Predicted) |
| 색상 | 흰색에서 밝은 노란색 |
| BRN | 1719138 |
| InChI | 1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m0/s1 |
| InChIKey | NWYYWIJOWOLJNR-YFKPBYRVSA-N |
| SMILES | CC(C)[C@@H](N)CO |
화학적 성질
white to light yellow crystal powde
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 (95.2%): 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 42 reports by companies from 3 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 | 1-Butanol, 2-amino-3-methyl-, (2R)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (20%)Skin Corr. 1B (20%)Eye Dam. 1 (20%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (95.2%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29051990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36/37-36-36/37/38 |
| F 고인화성물질 | 10-34 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
D-Valinol is used as a reagent in the synthesis of the HIV type 1 integrase inhibitor Elvitegravir (E509000). D-Valinol is also used in the preparation of novel 2-(alkylmorpholin-4-yl)-6-(3-fluoropyridin-4-yl)-pyrimidin-4(3H)-ones as orally active GSK-3β inhibitors for Alzheimer''s disease.