CAS No.41730-71-6,3-Acetyl-1-chlorocarbonyl-2-imidazolidone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	41730-71-6
Name:	3-Acetyl-1-chlorocarbonyl-2-imidazolidone
Article Data:	12

Formula:	C₆H₇ClN₂O₃
Molecular Weight:	190.586
Synonyms:	1-Chlorocarbonyl-3-acetyl-2-imidazolidone;3-Acetyl-2-oxo-1-imidazolidinecarbonyl chloride;
Density:	1.528 g/cm³
Melting Point:	102-104 °C
Boiling Point:	278.5 °C at 760 mmHg
Flash Point:	122.2 °C
PSA:	57.69000
LogP:	0.50510

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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
	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

Conditions	Yield
	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

Conditions	Yield
With triethylamine In methanol; aqueous tetrahydrofurane; water; ethyl acetate	95%
With triethylamine In methanol; aqueous tetrahydrofurane; water; ethyl acetate	95%
With triethylamine In methanol; aqueous tetrahydrofurane; water; ethyl acetate	95%

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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