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7-Amino-4-methyl-3-coumarinacetic acid N-succinimidyl ester

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Name

7-Amino-4-methyl-3-coumarinacetic acid N-succinimidyl ester

EINECS N/A
CAS No. 113721-87-2 Density 1.5 g/cm3
PSA 119.91000 LogP 1.35240
Solubility N/A Melting Point N/A
Formula C16H14N2O6 Boiling Point 559.4 °C at 760 mmHg
Molecular Weight 330.29 Flash Point 292.1 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 113721-87-2 (AMCA-NHS) Hazard Symbols IrritantXi
Synonyms

2,5-Pyrrolidinedione,1-[[(7-amino-4-methyl-2-oxo-2H-1-benzopyran-3-yl)acetyl]oxy]- (9CI);

 

7-Amino-4-methyl-3-coumarinacetic acid N-succinimidyl ester Specification

The 2H-1-Benzopyran-3-aceticacid, 7-amino-4-methyl-2-oxo-, 2,5-dioxo-1-pyrrolidinyl ester is an organic compound with the formula C16H14N2O6. The systematic name of this chemical is 1-{[(7-amino-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]oxy}pyrrolidine-2,5-dione. With the CAS registry number 113721-87-2, it is also named as 2,5-pyrrolidinedione, 1-[[2-(7-amino-4-methyl-2-oxo-2H-1-benzopyran-3-yl)acetyl]oxy]-.

Physical properties about 2H-1-Benzopyran-3-aceticacid, 7-amino-4-methyl-2-oxo-, 2,5-dioxo-1-pyrrolidinyl ester are: (1)ACD/LogP: -0.53; (2)ACD/LogD (pH 5.5): -0.53; (3)ACD/LogD (pH 7.4): -0.53; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 12.22; (7)ACD/KOC (pH 7.4): 12.22; (8)#H bond acceptors: 8; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 93.22 Å2; (12)Index of Refraction: 1.65; (13)Molar Refractivity: 79.86 cm3; (14)Molar Volume: 218.9 cm3; (15)Polarizability: 31.66×10-24cm3; (16)Surface Tension: 72.7 dyne/cm; (17)Density: 1.5 g/cm3; (18)Flash Point: 292.1 °C; (19)Enthalpy of Vaporization: 84.17 kJ/mol; (20)Boiling Point: 559.4 °C at 760 mmHg; (21)Vapour Pressure: 1.52E-12 mmHg at 25°C.

Uses of 2H-1-Benzopyran-3-aceticacid, 7-amino-4-methyl-2-oxo-, 2,5-dioxo-1-pyrrolidinyl ester: it can be used to produce 11-[2-(7-amino-4-methyl-2-oxo-2H-chromen-3-yl)-acetylamino]-undecanoic acid by heating. It will need reagent aq. Na2CO3 and solvent dimethylformamide with reaction time of 3 hours. The yield is about 70%.


When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. 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=C3N(OC(=O)CC\1=C(\c2c(OC/1=O)cc(cc2)N)C)C(=O)CC3
(2)InChI: InChI=1/C16H14N2O6/c1-8-10-3-2-9(17)6-12(10)23-16(22)11(8)7-15(21)24-18-13(19)4-5-14(18)20/h2-3,6H,4-5,7,17H2,1H3
(3)InChIKey: ILKQVTIMOGNSAS-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C16H14N2O6/c1-8-10-3-2-9(17)6-12(10)23-16(22)11(8)7-15(21)24-18-13(19)4-5-14(18)20/h2-3,6H,4-5,7,17H2,1H3
(5)Std. InChIKey: ILKQVTIMOGNSAS-UHFFFAOYSA-N

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