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100343-98-4

Basic Information
CAS No.: 100343-98-4
Name: 2H-1-Benzopyran-3-carboxylicacid, 7-(diethylamino)-2-oxo-, hydrazide
Article Data: 25
Cas Database
Molecular Structure:
Molecular Structure of 100343-98-4 (2H-1-Benzopyran-3-carboxylicacid, 7-(diethylamino)-2-oxo-, hydrazide)
Formula: C14H17 N3 O3
Molecular Weight: 275.307
Synonyms: 7-Diethylaminocoumarin-3-carboxylicacid hydrazide;
EINECS: N/A
Density: 1.29 g/cm3
Melting Point: 162-165 °C(Solv: chloroform (67-66-3); hexane (110-54-3))
Boiling Point: N/A
Flash Point: N/A
Solubility: soluble in DMF
Appearance: N/A
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26
Transport Information: N/A
PSA: 88.57000
LogP: 2.33390
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Specification

The 2H-1-Benzopyran-3-carboxylicacid, 7-(diethylamino)-2-oxo-, hydrazide, with the CAS registry number 100343-98-4, is also known as 7-(Diethylamino)coumarin-3-carbohydrazide. It belongs to the product category of Coumarines. This chemical's molecular formula is C14H17N3O3 and molecular weight is 275.3. What's more, its systematic name is 7-(Diethylamino)-2-oxo-2H-chromene-3-carbohydrazide.

Physical properties about 2H-1-Benzopyran-3-carboxylicacid, 7-(diethylamino)-2-oxo-, hydrazide are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 40.11; (6)ACD/BCF (pH 7.4): 40.25; (7)ACD/KOC (pH 5.5): 488.35; (8)ACD/KOC (pH 7.4): 490.12; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 53.09 Å2; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 75.04 cm3; (15)Molar Volume: 213.3 cm3; (16)Polarizability: 29.74×10-24 cm3; (17)Surface Tension: 58.4 dyne/cm; (18)Density: 1.29 g/cm3.

Preparation of 7-(Diethylamino)coumarin-3-carbohydrazide: it can be obtained by -Diethylamino-2-oxo-2H-chromene-3-carboxylic acid ethyl ester. The reaction needs reagent Hydrazine monohydrate and solvent Ethanol. The reaction time is 12 minutes with reaction temperature of 20 °C. The yield is about 50 %.

7-(Diethylamino)coumarin-3-carbohydrazide can be obtained by -Diethylamino-2-oxo-2H-chromene-3-carboxylic acid ethyl ester.

Uses of 7-(Diethylamino)coumarin-3-carbohydrazide: it can react with 1,1,1-Trimethoxy-ethane to get 7-Diethylamino-3-(5-methyl-[1,3,4]oxadiazol-2-yl)-chromen-2-one by heating. The reaction needs reagent Pyridinium p-toluenesulfonate and solvent CHCl3. The reaction time is 40 minutes with reaction temperature of 180 °C. The yield is about 92 %.7-(Diethylamino)coumarin-3-carbohydrazide can react with 1,1,1-Trimethoxy-ethane to get 7-Diethylamino-3-(5-methyl-[1,3,4]oxadiazol-2-yl)-chromen-2-one.

When you are using this chemical, please be cautious about it as the following: As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C\1=C\c2c(OC/1=O)cc(cc2)N(CC)CC)NN
(2) InChI: InChI=1/C14H17N3O3/c1-3-17(4-2)10-6-5-9-7-11(13(18)16-15)14(19)20-12(9)8-10/h5-8H,3-4,15H2,1-2H3,(H,16,18)
(3) InChIKey: LYBMHAINSFEHRL-UHFFFAOYAD