CAS 112559-81-6

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Also known as: 112559-81-6, 4-[4-(4-nitrophenyl)piperazin-1-yl]phenol, 4-(4-(4-nitrophenyl)piperazin-1-yl)phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]phenol, Phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]-, 1-(4-hydroxyphenyl)-4-(4-nitrophenyl)-piperazine

Molecular Formula

C₁₆H₁₇N₃O₃

Molecular Weight

299.32 g/mol

InChI Key

BNHYDULILNJFFY-UHFFFAOYSA-N

1 2D Structure

CAS 112559-81-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-(4-nitrophenyl)piperazin-1-yl]phenol

2.1.2 InChI

InChI=1S/C16H17N3O3/c20-16-7-5-14(6-8-16)18-11-9-17(10-12-18)13-1-3-15(4-2-13)19(21)22/h1-8,20H,9-12H2

2.1.3 InChI Key

BNHYDULILNJFFY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 112559-81-6

2. 4-[4-(4-nitrophenyl)piperazin-1-yl]phenol

3. 4-(4-(4-nitrophenyl)piperazin-1-yl)phenol

4. 4-[4-(4-nitrophenyl)-1-piperazinyl]phenol

5. Phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]-

6. 1-(4-hydroxyphenyl)-4-(4-nitrophenyl)-piperazine

7. Schembl3891177

8. Dtxsid40464167

9. Bcp18700

10. Mfcd08460988

11. Zinc21982756

12. Akos008568216

13. 4-[4-(4-nitrophenyl)piperazino]phenol

14. Ac-24285

15. Ds-13491

16. Cs-0130720

17. 1-(4-hydroxyphenyl)-4-(4-nitrophenyl)piperazine

18. 559n816

19. A802601

20. J-002792

21. N-(4-hydroxyphenyl)-n'-(4-nitrophenyl)-piperazine

22. N-(4-hydroxyphenyl)-n'-(4'-nitrophenyl)-piperazine

23. 4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenol;4-(4-(4-nitrophenyl)-1-piperazinyl)phenol

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₇N₃O₃
Molecular Weight	299.32 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	299.12699141 g/mol
Monoisotopic Mass	299.12699141 g/mol
Topological Polar Surface Area	72.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	363
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