CAS 33400-49-6

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Also known as: 33400-49-6, N2-(4-fluorobenzyl)-5-nitropyridine-2,6-diamine, 2-amino-3-nitro-6-(4-fluorobenzylamino)pyridine, 2-amino-6-(4-fluorobenzylamino)-3-nitropyridine, 6-n-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine, 2,6-pyridinediamine, n6-[(4-fluorophenyl)methyl]-3-nitro-

Molecular Formula

C₁₂H₁₁FN₄O₂

Molecular Weight

262.24 g/mol

InChI Key

ZVCIIRBNNSUNCH-UHFFFAOYSA-N

1 2D Structure

CAS 33400-49-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine

2.1.2 InChI

InChI=1S/C12H11FN4O2/c13-9-3-1-8(2-4-9)7-15-11-6-5-10(17(18)19)12(14)16-11/h1-6H,7H2,(H3,14,15,16)

2.1.3 InChI Key

ZVCIIRBNNSUNCH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CNC2=NC(=C(C=C2)[N+](=O)[O-])N)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 33400-49-6

2. N2-(4-fluorobenzyl)-5-nitropyridine-2,6-diamine

3. 2-amino-3-nitro-6-(4-fluorobenzylamino)pyridine

4. 2-amino-6-(4-fluorobenzylamino)-3-nitropyridine

5. 6-n-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine

6. 2,6-pyridinediamine, N6-[(4-fluorophenyl)methyl]-3-nitro-

7. 2-amino-6-[(4-fluorobenzyl)-amino]-3-nitropyridine

8. N6-((4-fluorophenyl)methyl)-3-nitropyridine-2,6-diamine

9. Mfcd08282317

10. Einecs 251-498-3

11. 2-amino-3-nitro-6-(4-fluorobenzyl Amino)pyridine

12. Schembl317861

13. 2-amino-3-nitro-6-(4-fluorbenzylamino)-pyridine

14. Dtxsid60187048

15. N6-[(4-fluorophenyl)methyl]-3-nitro-2,6-pyridinediamine

16. Bcp12986

17. Cs-d0700

18. Propiolic Acid Sodium Salt (90%)

19. Zinc22009501

20. Akos015918315

21. Ac-23934

22. Cs-11580

23. Sy025654

24. A5953

25. Ft-0655326

26. 2-amino-3-nitro-6(p-fluorobenzylamino)pyridine

27. 400a496

28. Au-065/43519158

29. J-019177

30. J-523401

31. N^6^-(4-fluorobenzyl)-3-nitropyridine-2,6-diamine

32. N~6~-(4-fluorobenzyl)-3-nitro-2,6-pyridinediamine

33. N6-(4-fluoro-benzyl)-3-nitro-pyridine-2,6-diamine

34. 6-[[(4-fluorophenyl)methyl]amino]-3-nitro-2-pyridinamine

35. 2-amino-3-nitro-6-(4-fluorobenzylamino)pyridine, Aldrichcpr

36. 2-amino-3-nitro-6-(4'-fluorbenzylamino)-pyridine Speciality Chemicals

37. 2-amino-3-nitro-6-(4 Inverted Exclamation Mark(r)-fluorbenzylamino)-pyridine Speciality Chemicals

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₁FN₄O₂
Molecular Weight	262.24 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	262.08660377 g/mol
Monoisotopic Mass	262.08660377 g/mol
Topological Polar Surface Area	96.8 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	305
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