Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1,2-Cyclopentanedicarboxylate
TRANS-1,2-CYCLOPENTANEDICARBOXYLIC ACID · 1,2-Cyclopentane DiforMic Acid · trans-DL-Cyclopentane-1,2-dicarb · Transpentane-1,2-dicarboxylic acid · 1,2-cyclopentane dicarboxylic acid · trans-2-cyclopentanedicarboxylicacid · rans-Cyclopentane-1,2-dicarboxylicaci · 1,2-CYCLOPENTANEDICARBOXYLIC ACID:98+%
식별자 및 물리적 특성
| CAS No. | 1461-97-8 |
|---|---|
| 분자식 | C7H10O4 |
| 평균 분자량 | 158.15 g/mol |
| 단동위원소 질량 | 158.0579088 g/mol |
| SMILES | O=C(O)C1CCCC1C(=O)O |
| InChIKey | ASJCSAKCMTWGAH-UHFFFAOYSA-N |
| PubChem CID | 89554 |
| EC No. | 633-363-4 |
| DTXSID | DTXSID40944515 |
화학 및 물리적 성질
| XLogP | 0.3 |
|---|---|
| 극성 표면적 | 74.6 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 167 |
| 녹는점 | 163-165 °C(lit.) |
| 끓는 점 | 46-49 °C(Press: 110 Torr) |
| 밀도 | 1.396±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | DMSO메탄올 에 용해됨 |
| pKa(산도 계수) | pK1:3.96pK2:5.85 (25°C) |
| 물리적 상태 | 고체 |
| 색상 | 회백색 |
| InChI | InChI=1/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/s3 |
| InChIKey | ASJCSAKCMTWGAH-GADJSHNENA-N |
| SMILES | [C@@H]1(C(O)=O)CCC[C@H]1C(O)=O |&1:0,7,r| |
| EPA | 1,2-Cyclopentanedicarboxylic acid, (1R,2R)-rel- (1461-97-8) |
화학적 성질
off-white powder
안전 및 규제
| GHS 분류 | DangerH302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.5%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 2917200090 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
trans-1,2-Cyclopentanedicarboxylic Acid is used as a reagent in the synthesis of isoxazoline and oxazoline analogs of CDA54 as voltage gated sodium channel blockers. trans-1,2-Cyclopentanedicarboxylic Acid is also a reagent in the preparation of cyclopentanedicarboxamide sodium channel blockers as a potential treatment for chronic pain.