2-Methyl-4,6-pyrimidinedione
Basic information
- CAS
40497-30-1- Standard SMILES
CC1=NC(=O)CC(=O)N1- InChIKey
GNVCKXIBBIIFPE-UHFFFAOYSA-N- Molecular formula
- C5H6N2O2
- Average molar mass
- 126.11 g/mol
- Monoisotopic mass
- 126.04292744
Names & identifiers
- Preferred name
- 2-Methyl-4,6-pyrimidinedione
- IUPAC
- 2-methyl-1H-pyrimidine-4,6-dione
- English name
- 4,6-Dihydroxy-2-methylpyrimidine
- Molecular formula
- C5H6N2O2
- Molecular weight
- 126.11
Names & synonyms
2-Methyl-4,6-pyrimidinedioneRefChem:47545840497-30-12-methylpyrimidine-4,6(1h,5h)-dione4,6(1H,5H)-Pyrimidinedione, 2-methyl-2-methyl-1H-pyrimidine-4,6-dione2-Methyl-4,6-pyrimidinediol2-Methyl-4,6(1H,5H)-pyrimidinedione2-methyl-pyrimidine-4,6-diolAFM2HKS5EP2-methyl-4,6-pyrimidindioneSCHEMBL1319284
Show more names
4,6-Dihydroxy-2-meth2-methyl-4,6-dipyrimidineone2-Methyl-4,6-dihydroxypyrimidi6-Dihydroxy-2-MethylpyriMidine2-Methyl-4,6-DihydroxypiriMidine4,6-DIHYDROXY-2-METHYLPYRIMIDINE
SCHEMBL2512683SCHEMBL25126842-Methyl-4,6-hydroxypyrimidineMFCD07189479AKOS022182989CS-W013502SB572476-hydroxy-2-methyl-4(1H)-Pyrimidinone
Database identifiers
- CAS
40497-30-1- PubChem CID
- 580924
- UNII
- AFM2HKS5EP
- EC Number
- 254-941-9
- Nikkaji
- J332.432J
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 58.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Melting point
- 300 °C · >300 °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
- Soluble in sodium hydroxide.
- pka
- 9.42 · 9.42±0.20(Predicted)
- form
- powder to crystal
- color
- White to Light yellow to Light orange
- BRN
- 115646 · 115646
- InChI
- InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H2,1H3,(H,6,7,8,9)
- InChIKey
- GNVCKXIBBIIFPE-UHFFFAOYSA-N
- SMILES
- C1(C)NC(=O)CC(=O)N=1
- CAS DataBase Reference
- 40497 · 40497-30-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
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
This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.
Warning
H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 1759
- hs_code
- 29335995
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 8
- Storage Class
- 13 - Non Combustible Solids
- packing_group
- II
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses4,6-Dihydroxy-2-methylpyrimidine is used in the preparation of 4,6-dichloro-2-methyl-pyrimidine.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
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