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Home> Encyclopedia > Hot Product Listed S   > Sitagliptin phosphate monohydrate
654671-77-9 structure

Sitagliptin phosphate monohydrate

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;
hydrate
CAS No.:654671-77-9
Molecular Weight:523.32408
Molecular Formula:C16H20F6N5O6P (isomer)
Names and Identifiers
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 dihydrogenphosphate monohydrate (2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine dihydrogenphosphate monohydrate (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 (R)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one phosphate hydra (R)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one phosphate hydrate 1,2,4-Triazolo(4,3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8- tetrahydro-3-(trifluoromethyl)-, phosphate (1:1) monohydrate 1,2,4-Triazolo[4,3-a]pyrazine,7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, phosphate (1:1), monohydrate 654671-77-9 671S779 7-((3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4- triazolo(4,3-a)pyrazine monophosphate monohydrate 7-(3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine phosphate hydrate 7-[(3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine phosphate monohydrate AB0028055 AC-1939 AK126749 AKOS015895530 AN-1039 AOB87362 AS-18643 AX8110160 BC677054 C16H15F6N5O.H2O.H3O4P CCG-213562 CHEMBL1201174 CS-3683 D06645 FT-0649098 Glactiv GP3542 GQPYTJVDPQTBQC-KLQYNRQASA-N HY-13749B hydrate I06-1070 Januvia Januvia (TN) KS-00000FHI MFCD10001393 MK-0431 MK-431 ONO-5435 phosphoric acid PubChem18266 RL04491 s4002 SCHEMBL1039535 Sitagliptin (phosphate monohydrate) sitagliptin monophosphate monohydrate Sitagliptin phosphate Sitagliptin phosphate (USAN) Sitagliptin phosphate [USAN] Sitagliptin phosphate hydrate Sitagliptin phosphate hydrate (JAN) ST24035442 Tesavel TS63EW8X6F UNII-TS63EW8X6F X0051

Inchi
InChI=1/C16H15F6N5O.H3O4P.H2O/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);1H2/t9-;;/m1../s1
InChkey
GQPYTJVDPQTBQC-KLQYNRQASA-N
Canonical Smiles
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N.O.OP(=O)(O)O
Isomers Smiles
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N.O.OP(=O)(O)O
Properties
Appearance
White or almost white crystalline powder
Boiling Point
529.9 °C at 760 mmHg
Flash Point
274.3 °C
Color/Form
write
HS Code
2933990090
Safety and Handling
Specification

In clinical trials, adverse effects were as common with sitagliptin (whether used alone or with metformin or pioglitazone) as they were with placebo, except for extremely rare nausea and common cold-like symptoms.There is no significant difference in the occurrence of hypoglycemia between placebo and sitagliptin .

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:523.32408g/mol
  • Molecular Formula:C16H20F6N5O6P
  • Exact Mass:523.105539
  • Monoisotopic Mass:523.105539
  • Complexity:616
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:13
  • Topological Polar Surface Area:156
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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  • Fax:86-571-85829153
  • Tel:86-21-33758180
  • Fax:86-21-51685790
  • Tel:86-27-111111
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