5-Amino-2-nitrobenzoic acid
ANBA · NSC 74455 · TIMTEC-BB SBB008583 · 3-CARBOXY-4-NITROANILINE · (Purified) [for gamma-GT] · 5-Amino-2-nitrobenzoicaci · 3-AMINO-6-NITROBENZOIC ACID · 5-AMINO-2-NITROBENZOIC ACID
식별자 및 물리적 특성
| CAS No. | 13280-60-9 |
|---|---|
| 분자식 | C7H6N2O4 |
| 평균 분자량 | 182.13 g/mol |
| 단동위원소 질량 | 182.03275668 g/mol |
| SMILES | Nc1ccc([N+](=O)[O-])c(C(=O)O)c1 |
| InChIKey | KZZWQCKYLNIOBT-UHFFFAOYSA-N |
| PubChem CID | 83298 |
| EC No. | 236-283-4 |
| DTXSID | DTXSID40157805 |
화학 및 물리적 성질
| XLogP | 0.8 |
|---|---|
| 극성 표면적 | 109 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 225 |
| 녹는점 | 236-238 °C (lit.) |
| 끓는 점 | 481.3±35.0 °C(Predicted) |
| 밀도 | 1.568±0.06 g/cm3(Predicted) |
| 증기압 | 0-0Pa at 20-50℃ |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| 용해도 | DMSO및메탄올에 용해됨 |
| pKa(산도 계수) | 2.28±0.25(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 옐로우 브라운 컬러 |
| 용해도 | 불용성 |
| BRN | 2107512 |
| 주요 응용 | 펩타이드 합성 |
| InChI | 1S/C7H6N2O4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,8H2,(H,10,11) |
| InChIKey | KZZWQCKYLNIOBT-UHFFFAOYSA-N |
| SMILES | Nc1ccc(c(c1)C(O)=O)[N+]([O-])=O |
| LogP(분배 계수) | -1.48 at pH7 |
| 표면장력 | 70.53mN/m at 1g/L and 20℃ |
화학적 성질
5-Amino-2-nitrobenzoic acid appears as a yellow powder or crystal. Its crystal structure is: the 5-amino-2-nitrobenzoic acid crystallizes in the monoclinic P21/c space group with a = 3.898(2), b = 13.531(3), c = 14.301(3) , and β = 90.83(3). The adjacent molecules form a cyclic dimmer by intermolecular hydrogen bonds of type O H···O with their carboxyl groups. In the crystal structure NH2 group forms a threecenter hydrogen bond with oxygen atoms of NO2 group.
안전 및 규제
| 수질 위해 등급(WGK) | 3 |
|---|---|
| 관세 코드 | 29224999 |
| 위험 문구(R) | 36/37/38-22-20/21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36/37/39-37/39-36 |
| 위험 등급 | Ox. Sol. 2 |
| 저장 분류 | 5.1B - Oxidizing hazardous materials |
용도
개요
5-Amino-2-nitrobenzoic acid is a reagent used in preparation of polymer-bound diazonium salts and insulin receptor tyrosine kinase activator. It is also used in 2-component dendritic chain reactions and activation of hydrophobic dendrimers.
용도
Reactant for:Two-component dendritic chain reactionsEnzymic activation of hydrophobic self-immolative dendrimersPreparation of insulin receptor tyrosine kinase activatorPreparation of polymer-bound diazonium salts using Merrifield resin-bound piperazine