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(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone phosphate (1:1) | CAS No. 654671-78-0

(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone phosphate (1:1)

Basic Information

Chemical_Structure_Of
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CAS Number

654671-78-0

Molecular Formula

C16H18F6N5O5P

Molecular Weight

505.31 g/mol

AD

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids
Basic Chemical Raw Materials Organic Chemicals Amines
Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds
Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates
Fine Chemicals Dyes and Pigments Organic Dyes
Fine Chemicals Surfactants Anionic Surfactants
Fine Chemicals Specialty Chemicals UV Stabilizers
Agricultural Chemicals Pesticides Insecticides
Agricultural Chemicals Pesticides Herbicides
Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Powder

Melting Point

210-215°C

Specific Rotation

-21° (c=1, H2O)

SMILES

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C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(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

LogP

1.0878999999999996

Topological Polar Surface Area

154.79999999999998 Ų

Hydrogen Bond Donor/Acceptor

5 / 10

Complexity

616

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • (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
  • Sitagliptin (phosphate)
  • MK-0431 phosphate
  • MFCD09952339
  • A835125
  • DTXSID10215789
  • Monohydrate, Sitagliptin Phosphate
  • UNII-TS63EW8X6F
  • CHEMBL393336
  • SR-05000001748
  • MK 0431
  • SCHEMBL877069
  • JANUMET COMPONENT SITAGLIPTIN PHOSPHATE
  • SITAGLIPTIN PHOSPHATE COMPONENT OF JANUMET
  • SITAGLIPTIN PHOSPHATE (USP-RS)
  • 494P4635I6
  • Anhydrous, Sitagliptin Phosphate
  • sitagliptin phosphate anhydrous
  • (3R)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone phosphate
  • SITAGLIPTIN PHOSPHATE ANHYDROUS COMPONENT OF JANUMET
  • (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
  • Phosphate, Sitagliptin
  • 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
  • SITAGLIPTIN PHOSPHATE (MART.)
  • Phosphate Monohydrate, Sitagliptin
  • HY-13749A
  • SITAGLIPTIN PHOSPHATE MONOHYDRATE (EP MONOGRAPH)
  • EX-A8379
  • AKOS015896098
  • 1-Butanone, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, (3R)-, phosphate (1:1)
  • MK0431

MDL Number

MFCD09952339

Customs Code

2933990090

FAQ

What is (3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone phosphate (1:1) (CAS: 654671-78-0)?
This is a complex organic phosphate compound with the CAS number 654671-78-0. It features a 3-amino group, a 4-(2,4,5-trifluorophenyl) substituent, and a phosphate moiety attached to a 1,2,4-triazolo[4,3-a]pyrazine ring system. The compound is characterized by its fluorinated aromatic and heterocyclic structures, making it relevant in pharmaceutical and chemical research applications.

What are the main uses of (3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone phosphate (1:1) (CAS: 654671-78-0)?
The compound is primarily used in pharmaceutical research as a potential drug candidate, particularly in the development of anti-inflammatory and antiviral agents. It may also serve as an intermediate in chemical synthesis and be relevant in biochemical studies due to its phosphate functionality and fluorinated groups. Its specific applications are often tailored to its structural properties and reactivity in targeted research fields.

Is (3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone phosphate (1:1) (CAS: 654671-78-0) safe?
While the compound is generally considered safe when handled according to standard laboratory protocols, it contains fluorinated groups and phosphate functionalities that may require caution. It is advisable to follow safety guidelines such as wearing protective gloves, goggles, and clothing, and ensuring proper ventilation. Safety data sheets (SDS) should be consulted for detailed information on toxicity and handling procedures.

How should (3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone phosphate (1:1) (CAS: 654671-78-0) be stored?
The compound should be stored in a cool, dry, and dark place, preferably at 2-8°C, in a sealed container to prevent moisture exposure. It is recommended to maintain low humidity levels and avoid direct light to ensure stability. Storage conditions should comply with chemical safety standards to preserve its integrity and minimize potential risks.

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(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone phosphate (1:1) — ShangHaiMaiRuiErShengHua Technology Co Ltd

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(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone phosphate (1:1) — Shanghai Yuyeh Biotechnology Co., Ltd.

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