4-하이드록시벤질아민
4-하이드록시벤질아민 · 4-(AMINOMETHYL)PHENOL · 4-HOBA · AI320348 · AI3 20348 · AI3-20348 · NSC 125720 · RARECHEM AL BW 0048
식별자 및 물리적 특성
| CAS No. | 696-60-6 |
|---|---|
| 분자식 | C7H9NO |
| 평균 분자량 | 123.15 g/mol |
| 단동위원소 질량 | 123.06841391 g/mol |
| SMILES | NCc1ccc(O)cc1 |
| InChIKey | RQJDUEKERVZLLU-UHFFFAOYSA-N |
| PubChem CID | 97472 |
| ChEMBL | CHEMBL202519 |
| ChEBI | CHEBI:173335 |
| EC No. | 671-027-9 |
| DTXSID | DTXSID00219872 |
| 현지명 | 4-하이드록시벤질아민 |
화학 및 물리적 성질
| XLogP | 0 |
|---|---|
| 극성 표면적 | 46.3 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 77 |
| 녹는점 | 114 - 115 °C123-128 °C |
| Physical Description | Solid |
| 끓는 점 | 262.4±15.0 °C(Predicted) |
| 밀도 | 1.141±0.06 g/cm3(Predicted) |
| 저장 조건 | under inert gas (nitrogen or Argon) at 2–8 °C |
| 용해도 | DMSO(약간 용해됨), 물(약간 용해됨, 가열) |
| pKa(산도 계수) | 8.93±0.26(Predicted) |
| 물리적 상태 | 가루 |
| 색상 | 황백색에서 연한 노란색 |
| InChI | InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2 |
| InChIKey | RQJDUEKERVZLLU-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=C(CN)C=C1 |
| LogP(분배 계수) | 0.350 (est) |
화학적 성질
4-Hydroxybenzylamine, also known as tyramine and p-hydroxyphenethylamine, is a white or off-white or light green solid. Tyramine, a compound originally isolated from ergot alkaloids and decomposed animal tissues, is an important synthetic drug intermediate.
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | 2735 |
| 관세 코드 | 29214990 |
| 위험 문구(R) | 34-36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36/37/39-24/25 |
| 위험 등급 | IRRITANT, CORROSIVEEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
4-HOBA is an isomer of the isoketal scavenger 2-HOBA that has reduced efficacy as an isoketal scavenger. Unlike 2-HOBA, 4-HOBA has no effect on hypertension induced by angiotensin II in mice. 4-HOBA has been used as a negative control for the activity of 2-HOBA and related compounds in a mouse model of hypertension.
용도
4-Hydroxybenzylamine (cas# 696-60-6) is a compound useful in organic synthesis.
제조 및 합성 방법
제조 방법
Synthesis of 4-Hydroxybenzylamine:Ammonia is passed into 500 ml of ethanol at 10° C. until saturation is reached, 122.1 g=1 mole of p-hydroxybenzaldehyde, 20 g of Raney nickel and 0.1 ml of concentrated sulfuric acid are added and the mixture is stirred in an autoclave for 6 hours at room temperature and under a hydrogen pressure of 100 atmospheres. After releasing the pressure, the catalyst is filtered off and the filtrate is boiled up with active charcoal, filtered and concentrated. The residue is recrystallized from a mixture of ethanol and ether. This gives 104 g (85% of theory), melting point: 104° C.Literature source US04391805