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100596-38-1

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Basic Information
CAS No.: 100596-38-1
Name: METHYL 4-[3,5-BIS(METHOXYCARBONYL)PHENOXY]-3-AMINOBENZOATE
Article Data: 1
Molecular Structure:
Molecular Structure of 100596-38-1 (METHYL 4-[3,5-BIS(METHOXYCARBONYL)PHENOXY]-3-AMINOBENZOATE)
Formula: C18H17N O7
Molecular Weight: 359.335
Synonyms: 1, 3-Benzenedicarboxylicacid, 5-[2-amino-4-(methoxycarbonyl)phenoxy]-, dimethyl ester (9CI);
Density: 1.302 g/cm3
Boiling Point: 509 °C at 760 mmHg
Flash Point: 211 °C
Appearance: Gray crystalline powder
PSA: 114.15000
LogP: 3.00210
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Specification

The 1, 3-Benzenedicarboxylicacid, 5-[2-amino-4-(methoxycarbonyl)phenoxy]-, 1, 3-dimethyl ester, with the CAS registry number 100596-38-1, is also known as Methyl 4-[3, 5-bis(methoxycarbonyl)phenoxy]-3-aminobenzoate. It belongs to the product category of Aromatic Esters. This chemical's molecular formula is C18H17NO7 and molecular weight is 359.33. What's more, its systematic name is Dimethyl 5-[2-amino-4-(methoxycarbonyl)phenoxy]benzene-1, 3-dicarboxylate.

Physical properties about 1, 3-Benzenedicarboxylicacid, 5-[2-amino-4-(methoxycarbonyl)phenoxy]-, 1, 3-dimethyl ester are: (1)ACD/LogP: 2.8; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 79.52 ; (6)ACD/BCF (pH 7.4): 79.66; (7)ACD/KOC (pH 5.5): 797.57; (8)ACD/KOC (pH 7.4): 798.94; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 91.37 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 92.25 cm3; (15)Molar Volume: 275.9 cm3; (16)Polarizability: 36.57×10-24 cm3; (17)Surface Tension: 51.3 dyne/cm; (18)Density: 1.302 g/cm3; (19)Flash Point: 211 °C; (20)Enthalpy of Vaporization: 77.94 kJ/mol; (21)Boiling Point: 509 °C at 760 mmHg; (22)Vapour Pressure: 1.77E-10 mmHg at 25 °C.

Uses of 1, 3-Benzenedicarboxylicacid, 5-[2-amino-4-(methoxycarbonyl)phenoxy]-, 1, 3-dimethyl ester: it is used to produce other chemicals. For example, it is used to produce 5-[4-Methoxycarbonyl-2-(4-nitro-benzoylamino)-phenoxy]-isophthalic acid dimethyl ester. The reaction needs reagent Et3N and solvent CHCl3. The reaction time is 20 hours with reaction temperature of 20 °C. The yield is about 72.9%.5-[4-methoxycarbonyl-2-(4-nitro-benzoylamino)-phenoxy]-isophthalic acid dimethyl ester can be obtained by 4-nitro-benzoyl chloride and 5-(2-amino-4-methoxycarbonyl-phenoxy)-isophthalic acid dimethyl ester.

The toxicity data are as follows:

Organism

Test Type

Route

Reported Dose (Normalized Dose)

Effect

Source

rat

LD50

intraperitoneal

> 5gm/kg (5000mg/kg)

 

Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 79, 1986.

rat

LD50

oral

> 10gm/kg (10000mg/kg)

 

Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 79, 1986.

 You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c2cc(Oc1ccc(cc1N)C(=O)OC)cc(C(=O)OC)c2
(2) InChI: InChI=1/C18H17NO7/c1-23-16(20)10-4-5-15(14(19)9-10)26-13-7-11(17(21)24-2)6-12(8-13)18(22)25-3/h4-9H,19H2,1-3H3
(3) InChIKey: XPNBOEYBQIADSG-UHFFFAOYAL