Grundinformationen
- Standard-SMILES
Cc1c[nH]c(=O)[nH]c1=O- InChIKey
RWQNBRDOKXIBIV-UHFFFAOYSA-N- Summenformel
- C5H6N2O2
- Durchschnittliche Molmasse
- 126,11 g/mol
- Monoisotopische Masse
- 126,04292743
Überblick
Thymine is a pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a pyrimidine nucleobase and a pyrimidone.
Namen und Bezeichner
- Bevorzugter Name
- Thymine
- IUPAC
- 5-methyl-1H-pyrimidine-2,4-dione
- Lokaler Name
- 5-Methyluracil
- Englischer Name
- Thymine
- Summenformel
- C5H6N2O2
- Molmasse
- 126.11
Namen und Synonyme
thymine65-71-45-methyluracil2,4-Dihydroxy-5-methylpyrimidineThyminThymine anhydrate5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 5-methyl-Thymin (purine base)5-methyl-1H-pyrimidine-2,4-dione5-methyl-2,4(1H,3H)-pyrimidinedioneDTXSID4052342
Weitere Namen anzeigen
5-Methylpyrimidine-2,4(1H,3H)-dione5-Methyl-2,4-dioxypyrimidineZidovudine Related CoMpound C4(1H,3H)-Pyrimidinedione,5-methyl-2hymine
QR26YLT7LTNSC14705CHEBI:17821NSC-14705DTXCID4030914NSC-1686635 MethyluracilRefChem:6308
Datenbank-Bezeichner
- CAS
2792-47-4、65-71-4- PubChem CID
- 1135
- DTXSID
DTXSID4052342- ChEMBL
CHEMBL993- ChEBI
CHEBI:17821- UNII
- QR26YLT7LT
- EC Number
- 200-616-1
- Nikkaji
- J2.357D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,6
- Polarare Oberfläche (TPSA)
- 58,2 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 195
Experimentelle und physikochemische Eigenschaften
Chemical ClassesBiological Agents -> Nucleic Acids and Derivatives
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesCoriolis coupling
LogP-0.62
Solubility3.82 mg/mL
Melting Point320 °C
Vapor Pressure0.00000133 [mmHg]
Physical Description
Solid; [Merck Index] White crystalline powder; [Alfa Aesar MSDS]
Solid
Ionization Efficiency
Positive
1.16
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section
121.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4052342]
115 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]
122.1 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
117.39 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
126.14 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
122.1 Ų [M+H]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 320 °C · ~320 °C (dec.) (lit.)
- Siedepunkt
- 234.21 °C · 234.21°C (rough estimate)
- Dichte
- 1.3541 · 1.3541 (rough estimate)
- Brechungsindex
- 1.509 · 1.5090 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly, Heated)
- Aggregatzustand
- Powder
- pka
- 9.94 · 9.94(at 25℃)
- Farbe
- White
- Biologische Quelle
- synthetic (organic)
- Wasserlöslichkeit
- Soluble in hot water. Slightly soluble in alcohol.
- Spezifische Wärmekapazität
- 1.2 J/ · Cp(crystal): 1.2 J/(g·K), at 25℃
- Decomposition
- 335 °C · 335 °C
- Merck
- 14 · 14,9398
- BRN
- 607626 · 607626
- Stabilität
- Stable. Incompatible with strong oxidizing agents.
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING
- 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
- -0.62 · -0.620
- CAS Datenbank
- 65 · 65-71-4(CAS DataBase Reference)
- NIST chemische Informationen
- Thymine(65-71-4)
- EPA chemische Informationen
- Thymine (65-71-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 57.1% (4 of 7) of all reports.
Warning
H319 (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.
Gefahrenhinweise
Regulatory Information
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
Other Safety InformationIMAP assessments - 2,4(1H,3H)-Pyrimidinedione, 5-methyl-: Environment tier I assessment
Hazards SummaryMay cause eye irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesEye Irrit. 2A (42.9%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29335990
- RTECS-Nr.
- XP2100000
- risk_code
- 36-36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsEpidermis
Cellular LocationsExtracellular
Metabolite PathwaysBeta Ureidopropionase Deficiency
Verwendung und Herstellung
UsesComponent of nucleic acids; Used in biochemical research; [Merck Index]
General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 5-methyl-: ACTIVE
Anwendungen
VerwendenThymine is a nitrogenous base component in the nucleic acid of DNA.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京颖喏生物医药科技有限公司15600141006 · [email protected]
杭州布朗生物医药科技有限公司15967138206
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
天津万象恒远科技有限公司15722085254 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
南京美博生物科技有限公司025-58619198 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
新乡市翌诚生物科技有限公司0373-5799336 18937330588 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京斯贝源医药科技有限公司+86-25-68710855, +86-25-68710897 · [email protected]
武汉海正工贸发展有限公司027-8866 0053/88660577/88660578
上海源叶生物科技有限公司13636370518 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
南京精瑞久安生物技术有限公司025-58196018 800028039 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
越林试剂021-62960152 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
南京杜莱生物技术有限公司025-84699383-8003;025-846993838003-8003 18013301590 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
Ergänzende Hinweise
Definitionthymine: A pyrimidine derivativeand one of the major componentbases of nucleotides and the nucleicacid DNA.
Zugehörige Reaktionen
152
Verknüpfte Notizen
Wird geladen…