1-메틸-1H-인돌-3-카르복실산
1-메틸-1H-인돌-3-카르복실산 · 1-METHYLINDOLE-3-CARBOXYLIC ACID · RARECHEM AL BE 0557 · Ramosetron Impurity 7 · N-Methylindole acetate · Methylindole-3-carboxylic · N-Methylindole-3-carboxylic acid · 1-METHYL-3-INDOLECARBOXYLIC ACID
식별자 및 물리적 특성
| CAS No. | 32387-21-6 |
|---|---|
| 분자식 | C10H9NO2 |
| 평균 분자량 | 175.18 g/mol |
| 단동위원소 질량 | 175.06332853 g/mol |
| SMILES | Cn1cc(C(=O)O)c2ccccc21 |
| InChIKey | HVRCLXXJIQTXHC-UHFFFAOYSA-N |
| PubChem CID | 854040 |
| ChEMBL | CHEMBL1650259 |
| EC No. | 628-244-9 |
| DTXSID | DTXSID70357533 |
| 현지명 | 1-메틸-1H-인돌-3-카르복실산 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 42.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 217 |
| 녹는점 | 197-200 °C (dec.) (lit.) |
| 끓는 점 | 389.0±15.0 °C(Predicted) |
| 밀도 | 1.24±0.1 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| pKa(산도 계수) | 4.01±0.10(Predicted) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 흰색에서 베이지색 |
| InChI | 1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13) |
| InChIKey | HVRCLXXJIQTXHC-UHFFFAOYSA-N |
| SMILES | Cn1cc(C(O)=O)c2ccccc12 |
화학적 성질
Off-white solid
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 41 reports by companies from 4 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) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Reactant for preparation of bisindolyl pyrimidinones analogs of PKC inhibitor LY333531Reactant for preparation of (heteroaryl)(carboxamido)arylpyrrole derivatives as Cdc7 kinase inhibitors, antitumor and antiproliferative agentsReactant for preparation of (pyrrolidinylmethoxy)cyclohexanecarboxylic acids as antigen-4 (VLA-4) antagonistsReactant for preparation of EphB3 receptor tyrosine kinase inhibitorsReactant for preparation of pyrazolodiazepine derivatives as human P2X7 receptor antagonistsReactant for preparation of potent nonpeptidic urotensin II receptor agonistsReactant for preparation of pyrrolizidine esters, amides, and ureas as 5-HT4 receptor ligands
일반 설명
1-Methylindole-3-carboxylic acid is an indole derivative that can be prepared by the oxidation of 1-methylindole-3-aldehyde with alkaline potassium permanganate.