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654671-78-0

Basic Information
CAS No.: 654671-78-0
Name: Sitagliptin phosphate
Article Data: 61
Cas Database
Molecular Structure:
Molecular Structure of 654671-78-0 (Sitagliptin phosphate)
Formula: C16H18F6N5O5P
Molecular Weight: 505.31
Synonyms: (2R)-4-Oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine phosphate salt;MK 0431;
EINECS: 1806241-263-5
Density: N/A
Melting Point: 202-204 °C
Boiling Point: 529.9 °C at 760 mmHg
Flash Point: 274.3 °C
Solubility: N/A
Appearance: white solid
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 164.61000
LogP: 1.72610
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Chemistry

Molecule structure of Sitagliptin phosphate (CAS NO.654671-78-0):

IUPAC Name: (3R)-3-Amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one; phosphoric acid 
Molecular Weight: 505.3088 g/mol
Molecular Formula: C16H18F6N5O5
Melting Point: 202-204 °C
Flash Point: 274.3 °C
Enthalpy of Vaporization: 80.51 kJ/mol
Boiling Point: 529.9 °C at 760 mmHg
Vapour Pressure: 2.59E-11 mmHg at 25 °C
H-Bond Donor: 4
H-Bond Acceptor: 14
Rotatable Bond Count: 4
Exact Mass: 505.094974
MonoIsotopic Mass: 505.094974
Topological Polar Surface Area: 155
Heavy Atom Count: 33
Complexity: 616
Canonical SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N.OP(=O)(O)O
Isomeric SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N.OP(=O)(O)O
InChI: InChI=1S/C16H15F6N5O.H3O4P/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4)/t9-;/m1./s1
InChIKey: IQFYVLUXQXSJJN-SBSPUUFOSA-N
Product Categories: All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals

Uses

 Sitagliptin phosphate (CAS NO.654671-78-0) is used as a trizolopyrazine dipeptidyl peptidase IV inhibitor. It has recently been approved for the therapy of type II diabetes.

Specification

 Sitagliptin phosphate (CAS NO.654671-78-0) is also named as 4-Oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine phosphate ; Januvia ; MK 0431 ; MK-0431 ; MK0431 . Sitagliptin phosphate (CAS NO.654671-78-0) is white solid.