3-Pyridinecarboxaldehyde, 2-amino-
2-AMINONICOTINALDEHYDE · 2-AMINO-PYRIDINE-3-CARBALDEHYDE · 3-PYRIDINECARBOXALDEHYDE, 2-AMINO- · 3-formylpyridin-2-amine · 2-AMINO-3-FORMYLPYRIDINE · 2-aminonicotinaldehyde 1 · 2-Aminonicotinaldehyde 99% · 2-Aminonicotinaldehyde >2-Aminopyridine-3-carboxaL
식별자 및 물리적 특성
| CAS No. | 7521-41-7 |
|---|---|
| 분자식 | C6H6N2O |
| 평균 분자량 | 122.12 g/mol |
| 단동위원소 질량 | 122.04801282 g/mol |
| SMILES | Nc1ncccc1C=O |
| InChIKey | NXMFJCRMSDRXLD-UHFFFAOYSA-N |
| PubChem CID | 737633 |
| EC No. | 626-730-5 |
| DTXSID | DTXSID20226184 |
화학 및 물리적 성질
| XLogP | 0.5 |
|---|---|
| 극성 표면적 | 56 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 105 |
| 녹는점 | 98-102 °C (lit.) |
| 끓는 점 | 290.7±25.0 °C(Predicted) |
| 밀도 | 1.264±0.06 g/cm3(Predicted) |
| 인화점 | >300℃ |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 4.99±0.36(Predicted) |
| 물리적 상태 | 분말, 결정 및/또는 덩어리 |
| 색상 | 노란색에서 밝은 갈색까지 |
| 용해도 | 불용성 |
| BRN | 109598 |
| InChI | InChI=1S/C6H6N2O/c7-6-5(4-9)2-1-3-8-6/h1-4H,(H2,7,8) |
| InChIKey | NXMFJCRMSDRXLD-UHFFFAOYSA-N |
| SMILES | C1(N)=NC=CC=C1C=O |
화학적 성질
yellow crystals
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 (98%): 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 50 reports by companies from 10 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 (98%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 36/37/38-20/21/22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-36-36/37/39 |
| 포장분류 | II |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
제조 및 합성 방법
제조 방법
Preparative Methods of 2-Amino-3-pyridinecarboxaldehyde: the reagent is best when freshly prepared. A multistep procedure starting from 2-amino-3- picoline has been improved upon by a simple two-step approach. Sulfamation of nicotinamide with ammonium sulfamate (both commercially available) provides 2-(3′-pyridyl)pyrido[2,3-d]pyridimine which may be hydrolyzed in 2 N HCl to provide the reagent (eq 1)[1]. Substituted derivatives of the reagent may be prepared via a similar intermediate.