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Quin-2 acetoxymethyl ester

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Name

Quin-2 acetoxymethyl ester

EINECS N/A
CAS No. 83104-85-2 Density 1.36 g/cm3
PSA 248.23000 LogP 1.99880
Solubility DMSO: soluble Melting Point N/A
Formula C38H43N3O18 Boiling Point 865.6 °C at 760 mmHg
Molecular Weight 829.7573 Flash Point 477.3 °C
Transport Information N/A Appearance Yellow orange solid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 83104-85-2 (Glycine,N-[2-[(acetyloxy)methoxy]-2-oxoethyl]-N-[2-[[8-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-6-methoxy-2-quinolinyl]methoxy]-4-methylphenyl]-,(acetyloxy)methyl ester) Hazard Symbols IrritantXi
Synonyms

Quin 2acetoxymethyl ester;Quin 2AM;(acetyloxy)methyl [{2-[(acetyloxy)methoxy]-2-oxoethyl}(2-{[8-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-6-methoxyquinolin-2-yl]methoxy}-4-methylphenyl)amino]acetate;

 

Quin-2 acetoxymethyl ester Specification

The Quin-2 acetoxymethyl ester, with the CAS registry number 83104-85-2, has the systematic name of (acetyloxy)methyl [{2-[(acetyloxy)methoxy]-2-oxoethyl}(2-{[8-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-6-methoxyquinolin-2-yl]methoxy}-4-methylphenyl)amino]acetate, and it is also called Quin 2AM. The molecular formula of the chemical is C38H43N3O18.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 3.29; (5)ACD/BCF (pH 5.5): 186.94; (6)ACD/BCF (pH 7.4): 187.11; (7)ACD/KOC (pH 5.5): 1470.88; (8)ACD/KOC (pH 7.4): 1472.21; (9)#H bond acceptors: 21; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 30; (12)Polar Surface Area: 248.23 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 201.8 cm3; (15)Molar Volume: 609.7 cm3; (16)Polarizability: 80×10-24cm3; (17)Surface Tension: 55.8 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 477.3 °C; (20)Enthalpy of Vaporization: 125.8 kJ/mol; (21)Boiling Point: 865.6 °C at 760 mmHg; (22)Vapour Pressure: 2.25E-30 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCOC(=O)CN(c3ccc(cc3OCc1nc2c(cc(OC)cc2cc1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)C)CC(=O)OCOC(=O)C)C
(2)InChI: InChI=1/C38H43N3O18/c1-23-7-10-31(40(14-34(46)56-19-52-24(2)42)15-35(47)57-20-53-25(3)43)33(11-23)51-18-29-9-8-28-12-30(50-6)13-32(38(28)39-29)41(16-36(48)58-21-54-26(4)44)17-37(49)59-22-55-27(5)45/h7-13H,14-22H2,1-6H3
(3)InChIKey: ANRZUBSJAOAXHS-UHFFFAOYAM

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