4-니트로피라졸-3-카르복실산
4-니트로피라졸-3-카르복실산 · 4-NITRO-1H-PYRAZOLE-3-CARBOXYLIC ACID · NSC 1411 · AKOS B000132 · TIMTEC-BB SBB001727 · 4-Nitropyrazole-3-carboxylic · 3-Carboxy-4-nitro-1H-pyrazole · 4-NITRO-3-PYRAZOLECARBOXYLIC ACID
식별자 및 물리적 특성
| CAS No. | 5334-40-7 |
|---|---|
| 분자식 | C4H3N3O4 |
| 평균 분자량 | 157.08 g/mol |
| 단동위원소 질량 | 157.01235559 g/mol |
| SMILES | O=C(O)c1[nH]ncc1[N+](=O)[O-] |
| InChIKey | ZMAXXOYJWZZQBK-UHFFFAOYSA-N |
| PubChem CID | 219739 |
| EC No. | 629-403-5 |
| DTXSID | DTXSID30277268 |
| 현지명 | 4-니트로피라졸-3-카르복실산 |
화학 및 물리적 성질
| XLogP | -0.1 |
|---|---|
| 극성 표면적 | 112 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 188 |
| 녹는점 | 195°C |
| 끓는 점 | 509.6±35.0 °C(Predicted) |
| 밀도 | 1.840±0.06 g/cm3(Predicted) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 1.41±0.35(Predicted) |
| 색상 | 크림색 |
| InChI | InChI=1S/C4H3N3O4/c8-4(9)3-2(7(10)11)1-5-6-3/h1H,(H,5,6)(H,8,9) |
| InChIKey | ZMAXXOYJWZZQBK-UHFFFAOYSA-N |
| SMILES | N1C=C([N+]([O-])=O)C(C(O)=O)=N1 |
화학적 성질
White to off-white crystalline powder
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 45 reports by companies from 5 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 |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 20/21/22-36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 22-36/37/39-37/39-26 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
4-Nitro-1H-pyrazole-3-carboxylic Acid, is a building block used for the synthesis of biologically active compounds. It is an intermediate for the synthesis of pyrazole-benzimidazole derivatives as potent Aurora A/B kinase inhibitors.
일반 설명
4-Nitro-3-pyrazolecarboxylic acid is a pyrazole derivative. Catalytic activity of bimetallic colloids, composed of silver nanoparticles partially coated with Pd clusters, adsorbed on 4-nitro-3-pyrazolecarboxylic acid, has been investigated by Surface-enhanced Raman scattering (SERS) spectroscopy. Effects of this pyrrazole on blood flow and its palladium hydrogenation has been studied.