CAS No 951753-87-0 manufacturers and suppliers on PharmaCompass

CAS No 951753-87-0

LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

Virtual Booth

Contact Supplier

Munit offers scalable GMP micronization and particle size engineering to enhance drug solubility, bioavailability, and performance.

CHEMISTRY

Discover Molecule Insights

BUILDING BLOCK

2 Suppliers, 2 End Use APIs, 24 Related Intermediates

2 Suppliers
2 End Use APIs
24 Related Intermediates

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

Also known as: 951753-87-0, 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile, 5-isothiocyanato-3-(trifluoromethyl)-picolinonitrile, Mfcd18382742, Schembl908840, Amy36913

Molecular Formula

C₈H₂F₃N₃S

Molecular Weight

229.18 g/mol

InChI Key

NQNLQGJLAVDALO-UHFFFAOYSA-N

1 2D Structure

CAS No 951753-87-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile

2.1.2 InChI

InChI=1S/C8H2F3N3S/c9-8(10,11)6-1-5(14-4-15)3-13-7(6)2-12/h1,3H

2.1.3 InChI Key

NQNLQGJLAVDALO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=NC(=C1C(F)(F)F)C#N)N=C=S

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 951753-87-0

2. 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile

3. 5-isothiocyanato-3-(trifluoromethyl)-picolinonitrile

4. Mfcd18382742

5. Schembl908840

6. Amy36913

7. At17809

8. Ac-31087

9. As-84072

10. Sy129080

11. Db-203271

12. (5-isothiocyanato-3-(trifluoromethyl)picolinonitrile)

13. 2-cyano-5-(isothiocyanato)-3-(trifluoromethyl)pyridine

14. 5-isothiocyanato-3-trifluoromethylpyridine-2-carbonitrile

15. 5-isothiocyanato-3-(trifluoromethyl)-2-pyridinecarbonitrile

2.3 Create Date

2008-11-03

3 Chemical and Physical Properties

Molecular Formula	C₈H₂F₃N₃S
Molecular Weight	229.18 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	81.1
Heavy Atom Count	15
Formal Charge	0
Complexity	326
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1