Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
5-나이트로인다졸
5-나이트로인다졸 · 5-나이트로인다졸(5-NITROINDAZOLE) · 5-니트로인다졸 · 5-NITRO-1H-INDAZOLE · 3-(METHYLAMINO)-1-PHENYLPROPAN-1-OL · N-METHYL-3-HYDROXY-3-PHENYL PROPYLAMINE · 3-METHYLAMINO-1-PHENYLPROPANOL · 5-Nitroindazol
식별자 및 물리적 특성
| CAS No. | 5401-94-5 |
|---|---|
| 분자식 | C7H5N3O2 |
| 평균 분자량 | 163.13 g/mol |
| 단동위원소 질량 | 163.0381764 g/mol |
| SMILES | O=[N+]([O-])c1ccc2[nH]ncc2c1 |
| InChIKey | WSGURAYTCUVDQL-UHFFFAOYSA-N |
| PubChem CID | 21501 |
| ChEMBL | CHEMBL165372 |
| EC No. | 226-451-5 |
| DTXSID | DTXSID5049316 |
| 현지명 | 5-나이트로인다졸 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 74.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 192 |
| 물질 분류 | Nitrogen Compounds -> Other Nitrogen Rings |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| 용해도 | 14.2 [ug/mL] (The mean of the results at pH 7.4) |
| 증기압 | 0.0000128 [mmHg] |
| Physical Description | Yellow odorless powder[Eastman Kodak MSDS] |
| 녹는점 | 207 °C |
| 끓는 점 | 383.3±15.0 °C(Predicted) |
| 밀도 | 1.525±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| pKa(산도 계수) | 11.71±0.40(Predicted) |
| 물리적 상태 | powder to crystal |
| 색상 | White to Light red to Green |
| BRN | 7936 |
| InChI | InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9) |
| InChIKey | WSGURAYTCUVDQL-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C([N+]([O-])=O)C=C2)C=N1 |
| EPA | 5-Nitroindazole (5401-94-5) |
화학적 성질
light yellow crystal
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.WarningH302 (88%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, 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. |
|---|---|
| 규제 정보 | Chemical: 1H-Indazole, 5-nitro-1H-Indazole, 5-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | May cause transient irritationNOAEL for 12-day oral study of rats = 81 mg/kg/day[Eastman Kodak MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (88%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | NK7962000 |
| 관세 코드 | 29339990 |
| 위험 문구(R) | 22-36/37/38-68-36-20/21/22 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-36/37/39 |
| 기존화학 물질 | KE-26003 |
| 위험 참고 사항 | Irritant |
용도
용도
5-Nitroindazole inhibits citrulline formation by Ca2+-calmodulin (CaM)-dependent nitric oxide synthase from bovine brain. Nitration of 5-nitroindazole with nitric acid and acetic anhydride yields 3,5-dintroindazole and 2,5-dinitroindazole.