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5-(4-Amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester

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5-(4-Amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester

EINECS
CAS No. 147126-75-8 Density 1.444 g/cm3
Solubility Melting Point
Formula C18H26FN3O4S Boiling Point 519.181 °C at 760 mmHg
Molecular Weight 399.48 Flash Point 267.791 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 147126-75-8 (5-(4-Amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester) Hazard Symbols
Synonyms

1,3-Oxathiolane-2-carboxylicacid, 5-(4-amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-,5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1a(2S*,5R*),2b,5a]]- (9CI);

 

5-(4-Amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester Specification

The systematic name of this chemical is 1,3-oxathiolane-2-carboxylic acid, 5-(4-amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester. With the CAS registry number 147126-75-8, it is also named as 2-Isopropyl-5-methylcyclohexyl 5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate. The product's categorie is intermediate of emtricitabine.   

The other characteristics of 5-(4-Amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester can be summarized as: (1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.77; (4)ACD/LogD (pH 7.4): 3.77; (5)ACD/BCF (pH 5.5): 429; (6)ACD/BCF (pH 7.4): 429.07; (7)ACD/KOC (pH 5.5): 2666.24; (8)ACD/KOC (pH 7.4): 2666.66; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.645; (13)Molar Refractivity: 98.38 cm3; (14)Molar Volume: 271.3 cm3; (15)Polarizability: 39×10-24 cm3; (16)Surface Tension: 50.3 dyne/cm; (17)Flash Point: 261.3 °C; (18)Enthalpy of Vaporization: 77.88 kJ/mol; (19)Boiling Point: 508.5 °C at 760 mmHg; (20)Vapour Pressure: 1.85E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:CC1CCC(C(C1)OC(=O)C2OC(CS2)n3cc(c(nc3=O)N)F)C(C)C
2. InChI:InChI=1/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)

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