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1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone

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Name

1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone

EINECS 230-625-6
CAS No. 7226-23-5 Density 1.024 g/cm3
Solubility Soluble in water and most organic solvents Melting Point -20 °C
Formula C6H12N2O Boiling Point 240.2 °C at 760 mmHg
Molecular Weight 128.17 Flash Point 85.3 °C
Transport Information Appearance clear colorless to slightly yellowish liquid
Safety 23-26-36/37/39-45 Risk Codes 22-36-43-62-41
Molecular Structure Molecular Structure of 7226-23-5 (1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone) Hazard Symbols HarmfulXn
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;

 

1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone 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.

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