Raltitrexed

Catalog No: FT-0631066

CAS No: 112887-68-0

Chemical Name: Raltitrexed
Molecular Formula: C21H22N4O6S
Molecular Weight: 458.5
InChI Key: IVTVGDXNLFLDRM-HNNXBMFYSA-N
InChI: InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1

Product pricing and availability information
Assay	Pack Size	Price	Stock
98%	1g	N/A	N/A
98%	5g	N/A	N/A
98%	Bulk Quantity	N/A	N/A

Refractive_Index:	1.692
LogP:	-1.28
FW:	458.488
PSA:	180.93000
Computational_Chemistry:	['1. XlogP :14 ', '2. Hydrogen Bond Donor Count :4 ', '3. Hydrogen Bond Acceptor Count :8 ', '4. Rotatable Bond Count :9 ', '5. Isotope Atom Count :20 ', '6. TPSA 177 ', '7. Heavy Atom Count :32 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :790 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :1 ', '12. Undefined Atom Stereocenter Count :0 ', '13. Defined Bond Stereocenter Count :0 ', '14. Undefined Bond Stereocenter Count :0 ', '15. Covalently-Bonded Unit Count :1']
Melting_Point:	176-1800C
MF:	C21H22N4O6S
Exact_Mass:	458.126007
Molecular_Structure:	['1 . Molar refractive index 11735 ', '2 . Molar volume 3061 ', '3 . Parachor （902K）3061 ', '4 . Surface tension 630 ', '5 . Polarizability 4652']
Density:	1.5±0.1 g/cm3
More_Info:	['1. Appearance 淡Yellow 粉末 ', '2. Melting point（ºC）180～184 ', '3. Solubility Soluble in Water 。']