사이클로헥실ISOCYANIDE
사이클로헥실ISOCYANIDE · ISOCYANOCYCLOHEXANE · HANSA ISN-0519 · BIO-FARMA BF001328 · CYCLOHEXYL ISONITRILE · Cyclohexaneisonitrile · Cyclohexyl isocyanide · Cyclohexane, isocyano-
식별자 및 물리적 특성
| CAS No. | 931-53-3 |
|---|---|
| 분자식 | C7H11N |
| 평균 분자량 | 109.17 g/mol |
| 단동위원소 질량 | 109.08914935 g/mol |
| SMILES | [C-]#[N+]C1CCCCC1 |
| InChIKey | XYZMOVWWVXBHDP-UHFFFAOYSA-N |
| PubChem CID | 79129 |
| ChEBI | CHEBI:17966 |
| EC No. | 213-238-7 |
| DTXSID | DTXSID90239266 |
| 현지명 | 사이클로헥실ISOCYANIDE |
화학 및 물리적 성질
| XLogP | 1.7 |
|---|---|
| 극성 표면적 | 4.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 103 |
| 녹는점 | 6.45°C |
| 끓는 점 | 173-176 °C |
| 밀도 | 0.878 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.45(lit.) |
| 인화점 | 170 °F |
| 저장 조건 | Store at +2°C to +8°C. |
| 물리적 상태 | 액체 |
| 색상 | 투명한 무색~약간 갈색 |
| BRN | 3662332 |
| 안정성 | 안정적인. 강산, 강염기, 강환원제, 강산화제와 호환되지 않습니다. 가연성. |
| InChI | InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 |
| InChIKey | XYZMOVWWVXBHDP-UHFFFAOYSA-N |
| SMILES | C1([N+]#[C-])CCCCC1 |
화학적 성질
colourless liquid
안전 및 규제
| GHS 분류 | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Cyclohexyl isocyanide: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 2810 6.1/PG 2 |
| 관세 코드 | 29299090 |
| 위험 문구(R) | 20/21/22-23/24/25 |
| 위험 표시 | Xn,T |
| 안전 문구(S) | 36/37-45-24/25 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral |
| F 고인화성물질 | 10-13-21 |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
용도
Cyclohexyl Isocyanide can be used as novel arginase inhibitors to treat diseases.
일반 설명
Cyclohexyl isocyanide reacts with dimethyl acetylenedicarboxylate to give a mixture of cyclopenta[b]pyridine derivatives, azaspirononatriene derivative and the azabicyclononatriene. It reacts with dialkyl acetylenedicarboxylates to form 1:1 intermediate which on facile addition to 1-benzylisatin and tryptantrin yields highly functionalized novel unsaturated γ-spiroiminolactones.
제조 및 합성 방법
제조 방법
CAUTION: Use a well-ventilated hood and take all precautions before using phosgene.To a flask equipped as in Preparation 3-1 is added 1.27 kg (10.0 moles) of N-cyclohexylformamide, 3.20 liters of triethylamine, and 4.50 liters of methylene chloride. The solution is stirred while phosgene is rapidly added (300-400 gm/hr) to cause vigorous refluxing. Refluxing ceases after 1.04 kg (10.2 moles) of phosgene have been added and the addition is stopped. The reaction mixture is cooled to 22-25°C, 400 gm (23.5 moles) of ammonia gas added over a period of 1-2 hr, the mixture filtered then concentrated under reduced pressure, and the residue distilled to afford 955 gm (88%), b.p. 67-72°C (14 mm Hg).