CAS No.7226-23-5,1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	7226-23-5
Name:	1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone
Article Data:	21

Formula:	C₆H₁₂N₂O
Molecular Weight:	128.174
Synonyms:	1,3-Dimethyl-2-oxohexahydropyrimidine;1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidone;1,3-Dimethyl-3,4,5,6-tetrahydro-2-pyrimidinone;1,3-Dimethylpropyleneurea;DMPU (solvent);N,N'-Dimethyl-1,3-propanediamine cyclic urea;N,N'-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone;N,N'-Dimethyl-N,N'-propyleneurea;N,N'-Dimethyltrimethyleneurea;
EINECS:	230-625-6
Density:	1.024 g/cm³
Melting Point:	-20 °C
Boiling Point:	240.2 °C at 760 mmHg
Flash Point:	85.3 °C
Solubility:	Soluble in water and most organic solvents
Appearance:	clear colorless to slightly yellowish liquid
Hazard Symbols:	Xn
Risk Codes:	22-36-43-62-41
Safety:	23-26-36/37/39-45
PSA:	23.55000
LogP:	0.24950

Synthetic route

: 201230-82-2
carbon monoxide

: 111-33-1
1,3-bis(methylamino)propane

: 7226-23-5
1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone

Conditions

Conditions	Yield
Stage #1: carbon monoxide; 1,3-bis(methylamino)propane With selenium at 20℃; under 750.075 Torr; for 2h; neat (no solvent); Stage #2: With oxygen at 20℃; under 750.075 Torr; for 1h; neat (no solvent);	94%
With iodine; potassium carbonate; tungsten hexacarbonyl In dichloromethane at 20℃; under 76005.1 Torr;	52%

: 53527-07-4
β-(4-hydroxyphenyl)ethyl iodoacetamide

: 3-(((3-acetamido-4-methoxy-2-methyl-4-oxobutan-2-yl)disulfanecarbonyl)(methyl)amino)-N-methylpropan-1-aminium trifluoroacetate

A: 7226-23-5
1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone

B: 55710-99-1
β-(4-hydroxyphenyl)ethyl-2-aminoacetamide

C: methyl 2-acetamido-3-((2-((4-hydroxyphenethyl)amino)-2-oxoethyl)disulfaneyl)-3-methylbutanoate

D: C18H26N2O5S

Conditions

Conditions	Yield
With diethylenetriaminopentaacetic acid In aq. buffer at 37℃; for 7h; pH=7.4; Kinetics; Solvent; pH-value;	A n/a B n/a C 90% D n/a

...Expand

: 2055-46-1
3,4,5,6-tetrahydropyrimidine-2-thione

: 74-88-4
methyl iodide

: 7226-23-5
1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone

Conditions

Conditions	Yield
With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride for 5h; Heating;	81%
With 18-crown-6 ether; N-benzyl-N,N,N-triethylammonium chloride for 2h; Heating;	81%

: 1852-17-1
3,4,5,6-tetrahydropyrimidin-2(1H)-one

: 77-78-1
dimethyl sulfate

: 7226-23-5
1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone

Conditions

Conditions	Yield
With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate In 1,4-dioxane at 60℃; for 5h;	78.8%

: 2,2'-oxy-bis(1,3-dimethyl-tetrahydropyrimidinium) bis(trifluoromethanesulfonate)

: 109-77-3
malononitrile

A: 7226-23-5
1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone

B: 55727-22-5
(1,3-dimethyl-tetrahydro-pyrimidin-2-ylidene)-malononitrile

Conditions

Conditions	Yield
With dimethylaminomethyl-polystyrene In acetonitrile at 81℃; for 8.5h;	A n/a B 78%

...Expand

: 124-38-9
carbon dioxide

: 142-28-9
1,3-Dichloropropane

: 74-89-5
methylamine

A: 7226-23-5
1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone

B: 96690-06-1
3-methyl-1,3-oxazinan-2-one

Conditions

Conditions	Yield
In water at 120℃; under 3750.38 Torr; for 2h;	A 64% B 15%

...Expand

: 123183-72-2
N-(tert-butyl)oxycarbonyl-N,N’-trimethyl-1,3-diaminopropane

: 7226-23-5
1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide / 5 h / 0 - 20 °C 2: dichloromethane / 1 h / 20 °C / Inert atmosphere 3: 37 °C / pH 5.5 View Scheme
Multi-step reaction with 3 steps 1: triethylamine / N,N-dimethyl-formamide / 1 h / 0 - 20 °C / Inert atmosphere 2: dichloromethane / 1 h / 20 °C / Inert atmosphere 3: 37 °C / pH 5.5 View Scheme

: 111-33-1
1,3-bis(methylamino)propane

: 7226-23-5
1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: tetrahydrofuran / 22 h / 0 - 20 °C / Inert atmosphere 2: N,N-dimethyl-formamide / 5 h / 0 - 20 °C 3: dichloromethane / 1 h / 20 °C / Inert atmosphere 4: 37 °C / pH 5.5 View Scheme
Multi-step reaction with 4 steps 1: tetrahydrofuran / 22 h / 0 - 20 °C / Inert atmosphere 2: triethylamine / N,N-dimethyl-formamide / 1 h / 0 - 20 °C / Inert atmosphere 3: dichloromethane / 1 h / 20 °C / Inert atmosphere 4: 37 °C / pH 5.5 View Scheme

: C28H32N4O6*C2HF3O2

: 7226-23-5
1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone

Conditions

Conditions	Yield
at 37℃; pH=5.5;

: C26H28N4O5*C2HF3O2

: 7226-23-5
1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone

Conditions

Conditions	Yield
at 37℃; pH=5.5;

Raw Materials

74-88-4

107-06-2

20112-81-6

77-78-1

75-44-5

111-33-1

Downstream Products

111-33-1

872-50-4

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Specification

The IUPAC name of Dimethylpropyleneurea is 1,3-dimethyl-1,3-diazinan-2-one. With the CAS registry number 7226-23-5 and EINECS 230-625-6, it is also named as 2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-. The classification codes are Drug / Therapeutic Agent; TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. It is clear colorless to slightly yellowish liquid which is soluble in water and most organic solvents. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.36; (4)ACD/LogD (pH 7.4): 0.36; (5)ACD/BCF (pH 5.5): 1.11; (6)ACD/BCF (pH 7.4): 1.11; (7)ACD/KOC (pH 5.5): 37.53; (8)ACD/KOC (pH 7.4): 37.53; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.55 Å²; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 35.12 cm³; (15)Molar Volume: 125 cm³; (16)Polarizability: 13.92×10^-24 cm³; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 1.024 g/cm³; (19)Flash Point: 85.3 °C; (20)Enthalpy of Vaporization: 47.71 kJ/mol; (21)Boiling Point: 240.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0386 mmHg at 25°C.

Preparation of Dimethylpropyleneurea: It can be obtained by tetrahydro-pyrimidin-2-one and sulfuric acid dimethyl ester. This reaction needs reagents K₂CO₃, TEBA and solvent dioxane at temperature of 60 °C. The reaction time is 5 hours. The yield is 78.8%.

Dimethylpropyleneurea can be obtained by tetrahydro-pyrimidin-2-one and sulfuric acid dimethyl ester

Uses of Dimethylpropyleneurea: It is a cyclic urea sometimes used as a polar, aprotic organic solvent. And it can react with trifluoro-methanesulfonic acid anhydride to get 2,2'-oxy-bis(1,3-dimethyl-tetrahydropyrimidinium) bis(trifluoromethanesulfonate). This reaction needs solvent CH₂Cl₂ by heating. The reaction time is 48 hours. The yield is 50%.

Dimethylpropyleneurea can react with trifluoro-methanesulfonic acid anhydride to get 2,2'-oxy-bis(1,3-dimethyl-tetrahydropyrimidinium) bis(trifluoromethanesulfonate)

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes. And it may cause sensitization by skin contact. So people should not breathe vapour. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:O=C1N(C)CCCN1C
2. InChI:InChI=1/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3
3. InChIKey:GUVUOGQBMYCBQP-UHFFFAOYAB

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1300mg/kg (1300mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Journal of Medicinal Chemistry. Vol. 11, Pg. 214, 1968.