Basic information
- CAS
27942-00-3- Standard SMILES
Cn1c(=O)cc[nH]c1=O- InChIKey
VPLZGVOSFFCKFC-UHFFFAOYSA-N- Molecular formula
- C5H6N2O2
- Average molar mass
- 126.11 g/mol
- Monoisotopic mass
- 126.04292743
Overview
3-methyluracil is a pyrimidone that is uracil with a methyl group at position 3. 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
- 3-Methyluracil
- IUPAC
- 3-methyl-1H-pyrimidine-2,4-dione
- English name
- 3-METHYLURACIL
- Molecular formula
- C5H6N2O2
- Molecular weight
- 126.11
Names & synonyms
3-Methyluracil608-34-4DTXSID30878779CHEBI:74732RefChem:504374DTXCID1010168113-methylpyrimidine-2,4(1H,3H)-dione3-methyl-1H-pyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 3-methyl-MFCD0003801427942-00-32-hydroxy-3-methylpyrimidin-4(3H)-one
Show more names
NSC 45626Uracil, 3-methyl-3-METHYLURACIL 97%TIMTEC-BB SBB0042553-Methylpyrimidine-2,4(1H,3H)2,4-Dihydroxy-3-methylpyrimidine
SCHEMBL13242249AKOS0033486433-methyl-2,4(1H,3H)-pyrimidinedioneAS-47233EN300-297986F127633-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione3-MeU
Database identifiers
- CAS
27942-00-3、608-34-4- PubChem CID
- 79066
- DTXSID
DTXSID30878779- ChEBI
CHEBI:74732- EC Number
- 622-685-0
- Nikkaji
Properties
Computed structural properties
- XLogP
- -0.8
- 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
Physicochemical properties
- Melting point
- 223 · 223-226 °C
- Boiling point
- 272.17 °C · 272.17°C (rough estimate)
- Density
- 1.476 · 1.4760 (rough estimate)
- refractive index
- 1.63 · 1.6300 (estimate)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- 1 M · 1 M NaOH: 50mg/mL, clear, colorless to faintly yellow
- form
- powder
- pka
- 9.95 · 9.95±0.10(Predicted)
- Appearance
- White to off-white Solid
- Water Solubility
- 200 g/L · 200g/L(temperature not stated)
- InChI
- InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)
- InChIKey
- VPLZGVOSFFCKFC-UHFFFAOYSA-N
- SMILES
- C1(=O)NC=CC(=O)N1C
- UNSPSC Code
- 41106305 · 41106305
- NACRES
- 51 · NA.51
Safety & regulation
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 42 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesCarc. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- 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
Uses3-Methyluracil is an analogue of Uracil (U801000), a nitrogenous base on RNA nucleosides.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers3 total
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
Additional notes
DefinitionChEBI: A pyrimidone that is uracil with a methyl group at position 3.
Related reactions
15 records
Compound notes
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