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3-Acetyl-1-chlorocarbonyl-2-imidazolidone
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Name

3-Acetyl-1-chlorocarbonyl-2-imidazolidone

 EINECS N/A
CAS No. 41730-71-6 Density 1.528 g/cm3
PSA 57.69000 LogP 0.50510
Solubility N/A Melting Point 102-104 °C
Formula C6H7ClN2O3 Boiling Point 278.5 °C at 760 mmHg
Molecular Weight 190.586 Flash Point 122.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 41730-71-6 (3-Acetyl-1-chlorocarbonyl-2-imidazolidone) Hazard Symbols N/A
Synonyms

1-Chlorocarbonyl-3-acetyl-2-imidazolidone;3-Acetyl-2-oxo-1-imidazolidinecarbonyl chloride;

Article Data 12

3-Acetyl-1-chlorocarbonyl-2-imidazolidone Synthetic route

5391-39-9

1-acetylimidazolidin-2-one

32315-10-9

bis(trichloromethyl) carbonate

41730-71-6

1-chlorocarbonyl-2-oxo-3-methylcarbonyl-imidazolidine

Conditions
ConditionsYield
In benzene at 55 - 60℃; for 3h; chloroformylation;93.8%
5391-39-9

1-acetylimidazolidin-2-one

503-38-8

trichloromethyl chloroformate

41730-71-6

1-chlorocarbonyl-2-oxo-3-methylcarbonyl-imidazolidine

Conditions
ConditionsYield
With pyridine In benzene at 50 - 55℃; for 2h; Addition;92%

7-(D-α-aminophenylacetamido)-3-(5-methyl-1,3,4-thiadiazole-2-yl)thiomethyl-3-cephem-4-carboxylic acid

A

Sodium 7-[D-α-(3-acetylimidazolidin-2-on-1-ylcarbonylamino)phenylacetamido]-3-(2-methyl-1,3,4-thiadiazol-5-ylthio)methylceph-3-em-4-carboxylate

B

41730-71-6

1-chlorocarbonyl-2-oxo-3-methylcarbonyl-imidazolidine

Conditions
ConditionsYield
A n/a
B 74.3%

7-(D(-)-α-amino-α-phenylacetamido)-3-(1-methyl-1H-tetrazol-5-ylthiomethyl)-3-cephem-4-carboxylic acid

A

Sodium 7-[D-α-(3-acetylimidazolidin-2-on-1-ylcarbonylamino)phenylacetamido]-3-(1-methyl-1H-tetrazol-5-ylthio)methylceph-3-em-4-carboxylate

B

41730-71-6

1-chlorocarbonyl-2-oxo-3-methylcarbonyl-imidazolidine

Conditions
ConditionsYield
A n/a
B 43.5%
69-53-4

ampicillin

41730-71-6

1-chlorocarbonyl-2-oxo-3-methylcarbonyl-imidazolidine

sodium 2-ethylhexanoic acid

61-33-6

penicillin G

Conditions
ConditionsYield
With triethylamine In methanol; aqueous tetrahydrofurane; water; ethyl acetate95%
With triethylamine In methanol; aqueous tetrahydrofurane; water; ethyl acetate95%
With triethylamine In methanol; aqueous tetrahydrofurane; water; ethyl acetate95%

3-Acetyl-1-chlorocarbonyl-2-imidazolidone Specification

The systematic name of 3-Acetyl-1-chlorocarbonyl-2-imidazolidone is 3-acetyl-2-oxoimidazolidine-1-carbonyl chloride. With the CAS registry number 41730-71-6, it is also named as 1-Imidazolidinecarbonylchloride, 3-acetyl-2-oxo-. The product is an important pharmaceutical intermediate, which is used for synthesis of new penicillin. In addition, its molecular formula is C6H7ClN2O3 and its molecular weight is 190.58.

The other characteristics of 3-Acetyl-1-chlorocarbonyl-2-imidazolidone can be summarized as: (1)ACD/LogP: -1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.56; (4)ACD/LogD (pH 7.4): -1.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.36; (8)ACD/KOC (pH 7.4): 3.36; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 57.69 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 39.72 cm3; (15)Molar Volume: 124.7 cm3; (16)Polarizability: 15.74×10-24cm3; (17)Surface Tension: 60.4 dyne/cm; (18)Density: 1.528 g/cm3; (19)Flash Point: 122.2 °C; (20)Melting Point: 102-104 °C; (21)Enthalpy of Vaporization: 51.71 kJ/mol; (22)Boiling Point: 278.5 °C at 760 mmHg; (23)Vapour Pressure: 0.00425 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(N1C(=O)N(C(=O)Cl)CC1)C
(2)InChI: InChI=1/C6H7ClN2O3/c1-4(10)8-2-3-9(5(7)11)6(8)12/h2-3H2,1H3
(3)InChIKey: CCRQBNJTBJRTJD-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C6H7ClN2O3/c1-4(10)8-2-3-9(5(7)11)6(8)12/h2-3H2,1H3
(5)Std. InChIKey: CCRQBNJTBJRTJD-UHFFFAOYSA-N

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