Name: (4-OXO-3,4-DIHYDRO-PHTHALAZIN-1-YL)-ACETIC ACID ETHYL ESTER
SKU: 25947-13-1

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Basic Information

Molecular Structure:
CAS No.:	25947-13-1
Name:	(4-OXO-3,4-DIHYDRO-PHTHALAZIN-1-YL)-ACETIC ACID ETHYL ESTER
Article Data:	7

Formula:	C₁₂H₁₂N₂O₃
Molecular Weight:	232.239
Synonyms:	3,4-Dihydro-4-oxo-1-phthalazineaceticacid ethyl ester;Ethyl 3,4-dihydro-4-oxo-1-phthalazineacetate;Ethyl4-oxo-3H-phthalazin-1-ylacetate;NSC 408028;
Density:	1.3 g/cm³
Melting Point:	177-179 °C
Boiling Point:	472.9 °C at 760 mmHg
Flash Point:	239.8 °C
PSA:	72.05000
LogP:	1.02870

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Specification

This chemical is called Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate, and its CAS registry number is 25947-13-1. With the molecular formula of C₁₂H₁₂N₂O₃, its molecular weight is 232.24.

Other characteristics of the Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate can be summarised as followings: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/LogD (pH 7.4): 1.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 58.97 Å²; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 61.76 cm³; (15)Molar Volume: 178.4 cm³; (16)Polarizability: 24.48×10^-24cm³; (17)Surface Tension: 48.4 dyne/cm; (18)Density: 1.3 g/cm³; (19)Flash Point: 239.8 °C; (20)Enthalpy of Vaporization: 76.4 kJ/mol; (21)Boiling Point: 472.9 °C at 760 mmHg; (22)Vapour Pressure: 1.45E-09 mmHg at 25°C.

Production method of this chemical: The Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate could be obtained by the reactant of (1-hydroxy-3-oxo-1,3-dihydro-isobenzofuran-1-yl)-acetic acid ethyl ester. This reaction needs the reagent of hydrazine hydrate, and the solvent of ethanol. The yield is 30 %.

Uses of this chemical: The Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate could react with chloroacetonitrile, and obtain the (3-cyanomethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid ethyl ester. This reaction needs the reagent of t-BuOK, and the solvent of dimethylformamide. The yield is 91 %. In addition, this reaction should be taken for 30 minutes at the ambient temperature.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)CC/1=N/NC(=O)c2ccccc\12
2.InChI: InChI=1/C12H12N2O3/c1-2-17-11(15)7-10-8-5-3-4-6-9(8)12(16)14-13-10/h3-6H,2,7H2,1H3,(H,14,16)
3.InChIKey: XBIOFKSFKYRIIX-UHFFFAOYAX