3-Methylxanthine
3-METHYLXANTHINE · 3-Methyl-3,7-dihydro-1H-purine-2,6-dione · 3-Methylxantine · Linaint-E · AKOS NCG-0058 · 3-Methy-xanthine · 3-methyl-xanthin · Zotepine Impurity6
식별자 및 물리적 특성
| CAS No. | 1076-22-8 |
|---|---|
| 분자식 | C6H6N4O2 |
| 평균 분자량 | 166.14 g/mol |
| 단동위원소 질량 | 166.04907543 g/mol |
| SMILES | Cn1c(=O)[nH]c(=O)c2[nH]cnc21 |
| InChIKey | GMSNIKWWOQHZGF-UHFFFAOYSA-N |
| PubChem CID | 70639 |
| ChEMBL | CHEMBL619 |
| ChEBI | CHEBI:62207 |
| EC No. | 214-058-1 |
| DTXSID | DTXSID90148107 |
화학 및 물리적 성질
| XLogP | -0.7 |
|---|---|
| 극성 표면적 | 78.1 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 242 |
| 의약품 | Pharmaceuticals -> Metabolite of Caffeine, Theophylline |
| LogP(분배 계수) | -0.50-0.72 |
| 녹는점 | > 300 °C>300 °C (lit.) |
| Physical Description | Solid |
| Collision Cross Section | 127.59 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]124.48 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]127.9 Ų [M+H]+ [CCS Type: TW |
| 끓는 점 | 294.33°C (rough estimate) |
| 밀도 | 1.4434 (rough estimate) |
| 굴절률 | 1.6700 (estimate) |
| 저장 조건 | 2-8°C |
| 용해도 | DMSO(약간 용해됨, 가열), 메탄올(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | pK1:8.10pK2:11.3 (25°C) |
| 색상 | 흰색에서 옅은 베이지까지 |
| 용해도 | 물에 불용성. |
| BRN | 180944 |
| InChI | InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) |
| InChIKey | GMSNIKWWOQHZGF-UHFFFAOYSA-N |
| SMILES | N1C2=C(N(C)C(=O)NC2=O)NC=1 |
화학적 성질
Light yellow powder
안전 및 규제
| GHS 분류 | WarningH302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 53 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Status: Active Update: 20-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17492 |
| Hazard Classes and Categories | Acute Tox. 4 (98.1%) |
| 수질 위해 등급(WGK) | 1 |
| RTECS 번호 | ZD8750000 |
| 독성 | LD50 intraperitoneal in mouse: 894mg/kg |
| 관세 코드 | 29335990 |
| 위험 문구(R) | 22-26/27/28 |
| 위험 표시 | Xn,T+ |
| 안전 문구(S) | 22-24/25 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
3-Methylxanthine is one of the metabolites of theophylline. After oral intake, approximately 36% is excreted in the urine as 3-methylxanthine, 40% as 1,3-dimethyluric acid and 17% as 1-methyluric acid. 3-methylxanthine (3MX) has been assessed as an adenosine antagonist and produces the same maximal relaxation of guinea pig tracheal muscle as does. 3MX is also used to examine conformational heterogeneity in RNA aptamers and riboswitches[1-2].
용도
3-Methylxanthine is a Xanthine derivative with diuretic, cardiac stimulant and smooth muscle relaxant activities; isomeric with theobromine.They can also act as Bronchodilator.
일반 설명
3-Methylxanthine, a metabolite of theophylline, was quantitated in rat plasma by a sensitive LC-MS/MS method.