CAS No.147126-75-8,[1R-[1(2S*,5R*),2beta,5alpha]]-5-(4-Amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	147126-75-8
Name:	[1R-[1(2S,5R),2beta,5alpha]]-5-(4-Amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester

Formula:	C₁₈H₂₆FN₃O₄S
Molecular Weight:	399.48
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);
EINECS:	938-073-4
Density:	1.444 g/cm³
Boiling Point:	519.181 °C at 760 mmHg
Flash Point:	267.791 °C
Hazard Symbols:	Xi
PSA:	121.74000
LogP:	3.13790

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