Basic information
- CAS
615-77-0- Standard SMILES
Cn1ccc(=O)[nH]c1=O- InChIKey
XBCXJKGHPABGSD-UHFFFAOYSA-N- Molecular formula
- C5H6N2O2
- Average molar mass
- 126.11 g/mol
- Monoisotopic mass
- 126.04292743
Overview
1-methyluracil is a pyrimidone that is uracil with a methyl group substituent at position 1. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It is functionally related to a uracil.
Names & identifiers
- Preferred name
- 1-Methyluracil
- IUPAC
- 1-methylpyrimidine-2,4-dione
- English name
- 1-Methyluracil
- Molecular formula
- C5H6N2O2
- Molecular weight
- 126.11
Names & synonyms
1-METHYLURACIL615-77-0Uracil, 1-methyl-1-methylpyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 1-methyl-4ZB2484Q0MNSC-44432CHEBI:69445DTXSID90210474RefChem:76422DTXCID901329651-methylpyrimidine-2,4(1H,3H)-dione
Show more names
NSC 44432METHYLURACIL1-Methyluracil 99%
1-Methyl-2,4(1H,3H)-pyrimidinedioneMFCD000386661-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione1-methyl-1h-pyrimidine-2,4-dione1-Methyluracil, 99%NSC44432UNII-4ZB2484Q0MCHEMBL4797970
Database identifiers
- CAS
615-77-0- PubChem CID
- 12009
- DTXSID
DTXSID90210474- ChEMBL
CHEMBL4797970- ChEBI
CHEBI:69445- UNII
- 4ZB2484Q0M
- EC Number
- 633-084-8
- Nikkaji
- J94.927B
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 49.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 185
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
LogP-1.2
Physicochemical properties
- Melting point
- 236 · 236-238 °C (lit.)
- Boiling point
- 234.21 °C · 234.21°C (rough estimate)
- Density
- 1.3541 · 1.3541 (rough estimate)
- refractive index
- 1.509 · 1.5090 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 1 M · 1 M NaOH: soluble50mg/mL, clear, colorless
- pka
- 9.77 · 9.77±0.10(Predicted)
- form
- Solid
- color
- White
- Water Solubility
- 20 g/L · 20g/L(temperature not stated)
- Henry's Law Constant
- 2.3 · 2.3×103 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- InChI
- InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)
- InChIKey
- XBCXJKGHPABGSD-UHFFFAOYSA-N
- SMILES
- C1(=O)N(C)C=CC(=O)N1
- CAS DataBase Reference
- 615 · 615-77-0(CAS DataBase Reference)
- FDA UNII
- 4 ZB2484Q0M · 4ZB2484Q0M
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 351 · H351
- Precautionary statements
- 281 · P281
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 40 · 40
- Safety Statements
- 22 · 22-36
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Carc. 2
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesCarc. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 40
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xn
- safety_code
- 22-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H351
- Hazard Classifications
- Carc. 2
- Precautionary statements
- P281
Chemistry & industry
Applications
Uses1-Methyluracil (cas# 615-77-0) is a compound useful in organic synthesis.
General Description1-Methyluracil is of special importance in biochemistry, since uracil attaches ribose in ribonucleic acid (RNA) just precisely at the N1 atom. H-bond complex formation between 1-methyluracil and glycine has been investigated by theoretical calculations and FT-IR spectroscopy in Ar matrices. It forms 1:1 complexes with 9-ethyl-8-bromo-2,6-diaminopurine and the complex structure has been determined by three-dimensional X-ray diffraction methods.
Upstream & downstream products
Downstream products
Suppliers75 total
上海康恩博医药科技有限公司17510465506 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
安徽合诺生物科技有限公司0555-2761852
河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
南京药石科技股份有限公司025-86918202 4000255188 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+86-13382787392 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
天津诺康医药科技有限公司022-23989838 13810451150 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
天津安浩生物科技有限公司[email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海皓骏医药科技有限公司021-34621078 13120882795 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
南京药石科技股份有限公司4000255188 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
天水屹垚化学有限公司0938-0938-8493022 15379872136 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
河南阿尔法化工有限公司0371-55051623 18137891487 · [email protected]
聿锦（天津）科技有限公司13370351217 kungfu1217@1 · [email protected]
Additional notes
DefinitionChEBI: A pyrimidone that is uracil with a methyl group substituent at position 1.
Related reactions
25 records
Compound notes
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