CAS 874-14-6 1,3-Dimethyluracil (HCID 70122)

Overview

1,3-dimethyluracil is a pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has a role as a metabolite. It is functionally related to a uracil.

Names & identifiers

Preferred name: 1,3-Dimethyluracil
IUPAC: 1,3-dimethylpyrimidine-2,4-dione
English name: 1,3-Dimethyluracil
Molecular formula: C6H8N2O2
Molecular weight: 140.14

Names & synonyms

1,3-Dimethyluracil874-14-6N1,N3-DimethyluracilN,N'-Dimethyluracil1,3-dimethylpyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-Uracil, 1,3-dimethyl-1,3-Dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dioneCHEBI:74763BN3V9WZ8FNNSC-401858DTXSID0061244

Show more names

1,3-DIMETHYL-1H-PYRIMIDINE-2,4-DIONEAKOS BBS-00004678TIMTEC-BB SBB0041641,3-Dimethyluracil >

RefChem:72747DTXCID7048584212-856-41,3-dimethylpyrimidine-2,4(1H,3H)-dioneMFCD000380652,4-Dihydroxy-1,3-dimethylpyrimidine1,3-Dimethyl-2,4(1H,3H)-pyrimidinedioneCHEMBL11470

Database identifiers

CAS: 874-14-6
PubChem CID: 70122
DTXSID: DTXSID0061244
ChEMBL: CHEMBL11470
ChEBI: CHEBI:74763
UNII: BN3V9WZ8FN
EC Number: 212-856-4
Nikkaji: J146.298I

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 40.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 210

Experimental & physicochemical properties

SpringerMaterials PropertiesFusion temperature

LogP · 2 items

-0.54

Melting Point120 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 119 · 119-122 °C (lit.)
Boiling point: 256.63 °C · 256.63°C (rough estimate)
Density: 1.285 · 1.2850 (rough estimate)
refractive index: 1.501 · 1.5010 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: -2.04 · -2.04±0.20(Predicted)
color: White to Almost white
Water Solubility: almost transparency
BRN: 124074 · 124074
InChI: InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C=CC(=O)N1C
CAS DataBase Reference: 874 · 874-14-6(CAS DataBase Reference)
FDA UNII: 3 V9WZ8FN · BN3V9WZ8FN
NIST Chemistry Reference: 2 · 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-(874-14-6)
EPA Substance Registry System: 2 · 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl- (874-14-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 261 · P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36-36/37/38
Safety Statements: 22 · 22-24/25-39-26-36/37
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29335990 · 29335990
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.

Warning

H315 (40%): 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 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29512

Hazard Classes and CategoriesSkin Irrit. 2 (40%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29335990
risk_code: 36-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-39-26-36/37
Storage Class: 11 - Combustible Solids
Hazard statements: H319
REACH Registrations: Active
Precautionary statements: P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-: INACTIVE

Applications · 2 items

Uses1,3-Dimethyluracil is suitable reagent used to investigate the steady-state absorption and fluorescence spectra of uracil derivatives. It may be used in the preparation of 2,6-dihydroxynicotinamide.

General Description1,3-Dimethyluracil is a pyrimidine derivative. Stability of the C6-centered carbanions derived from 1,3-dimethyluracil has been investigated in the gas phase and in DMSO and water solutions. The excited state structural dynamics of 1,3-dimethyluracil (DMU) in water and acetonitrile has been studied by resonance Raman spectroscopy. Crystal structure of 1,3-dimethyluracil has been reported. Ultraviolet irradiation of aqueous 1,3-dimethyluracil results in hydration of the 5:6 double bond of the uracil ring to form 1,3-dimethyl-6-oxy-hydrouracil.

Upstream & downstream products

Downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Additional notes

DefinitionChEBI: 1,3-dimethyluracil is a pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has a role as a metabolite. It is functionally related to a uracil.