티민
티민 · 5-Methylpyrimidine-2,4(1H,3H)-dione · 5-METHYLURACIL · THYMIN · 2,4-DIHYDROXY-5-METHYLPYRIMIDINE · 5-Methyl-2,4-dioxypyrimidine · Zidovudine Related CoMpound C · 5-Methyl-2,4(1H,3H)-pyrimidinedione
식별자 및 물리적 특성
| CAS No. | 2792-47-4 |
|---|---|
| 분자식 | C5H6N2O2 |
| 평균 분자량 | 126.11 g/mol |
| 단동위원소 질량 | 126.04292743 g/mol |
| SMILES | Cc1c[nH]c(=O)[nH]c1=O |
| InChIKey | RWQNBRDOKXIBIV-UHFFFAOYSA-N |
| PubChem CID | 1135 |
| ChEMBL | CHEMBL993 |
| ChEBI | CHEBI:17821 |
| EC No. | 200-616-1 |
| DTXSID | DTXSID4052342 |
| 현지명 | 티민 |
화학 및 물리적 성질
| XLogP | -0.6 |
|---|---|
| 극성 표면적 | 58.2 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 195 |
| 물질 분류 | Biological Agents -> Nucleic Acids and Derivatives |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Coriolis coupling |
| LogP(분배 계수) | -0.62 |
| 용해도 | 3.82 mg/mLDMSO(약간 용해됨), 메탄올(약간 용해됨, 가열) |
| 녹는점 | 320 °C~320 °C (dec.) (lit.) |
| 증기압 | 0.00000133 [mmHg] |
| Physical Description | Solid[Merck Index] White crystalline powder[Alfa Aesar MSDS] |
| Ionization Efficiency | Positive1.162.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Collision Cross Section | 121.0 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID4052342]115 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine]122.1 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]117.39 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]126.14 Ų [M+H]+ [CCS Type: DTMethod: stepped-field] |
| 끓는 점 | 234.21°C (rough estimate) |
| 밀도 | 1.3541 (rough estimate) |
| 굴절률 | 1.5090 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 9.94(at 25℃) |
| 색상 | 하얀색 |
| 생물학적 소스 | synthetic (organic) |
| 용해도 | 뜨거운 물에 용해됩니다. 알코올에 약간 용해됩니다. |
| 비열 | Cp(crystal): 1.2 J/(g·K), at 25℃ |
| Merck | 14,9398 |
| BRN | 607626 |
| 안정성 | 안정적인. 강한 산화제와 호환되지 않습니다. |
| 화장품 원료 기능 | 피부 컨디셔닝 |
| InChI | 1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) |
| InChIKey | RWQNBRDOKXIBIV-UHFFFAOYSA-N |
| SMILES | CC1=CNC(=O)NC1=O |
| LogP(분배 계수) | -0.620 |
| NIST | Thymine(65-71-4) |
| EPA | Thymine (65-71-4) |
화학적 성질
White, crystalline powder. Slightly soluble in hot water; insoluble in coldwater, alcohol; sparingly soluble in ether; readily soluble in alkalies.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 57.1% (4 of 7) of all reports.WarningH319 (42.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: 2,4(1H,3H)-Pyrimidinedione, 5-methyl-2,4(1H,3H)-Pyrimidinedione, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - 2,4(1H,3H)-Pyrimidinedione, 5-methyl-: Environment tier I assessment |
| 유해성 요약 | May cause eye irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Eye Irrit. 2A (42.9%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | XP2100000 |
| 관세 코드 | 29335990 |
| 위험 문구(R) | 36-36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 22-24/25-37/39-26 |
| 기존화학 물질 | KE-25319 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Thymine is a nitrogenous base component in the nucleic acid of DNA.
일반 설명
Thymine (Zidovudine Related Compound C) is a process related impurity of antiretroviral drug zidovudine. Zidovudine belongs to the class of drugs known as nucleoside reverse transcriptase inhibitors and is generally used in the prevention and treatment of HIV/AIDS.Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.