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Also known as: 61338-13-4, 1-(3-carboxypyrid-2-yl)-2-phenyl-4-methyl-piperazine, 2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carboxylic acid, 1-(3-carboxy-2-pyridyl)-4-methyl-2-phenylpiperazine, U8bg6txq6l, Mirtazapine carboxylic acid
Molecular Formula
C17H19N3O2
Molecular Weight
297.35  g/mol
InChI Key
HCVDLMUVEGPGGH-UHFFFAOYSA-N
FDA UNII
U8BG6TXQ6L

CAS 61338-13-4
1 2D Structure

CAS 61338-13-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
2.1.2 InChI
InChI=1S/C17H19N3O2/c1-19-10-11-20(15(12-19)13-6-3-2-4-7-13)16-14(17(21)22)8-5-9-18-16/h2-9,15H,10-12H2,1H3,(H,21,22)
2.1.3 InChI Key
HCVDLMUVEGPGGH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1CCN(C(C1)C2=CC=CC=C2)C3=C(C=CC=N3)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
U8BG6TXQ6L
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 61338-13-4

2. 1-(3-carboxypyrid-2-yl)-2-phenyl-4-methyl-piperazine

3. 2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carboxylic Acid

4. 1-(3-carboxy-2-pyridyl)-4-methyl-2-phenylpiperazine

5. U8bg6txq6l

6. Mirtazapine Carboxylic Acid

7. 1-(3-carboxypyridyl-2)-2-phenyl-4-methyl Piperazine

8. 3-pyridinecarboxylic Acid, 2-(4-methyl-2-phenyl-1-piperazinyl)-

9. 2-(4-methyl-2-phenyl-1-piperazinyl)-3-pyridinecarboxylic Acid

10. Unii-u8bg6txq6l

11. 1-(3-carboxypyrid-2-yl)-2-phenyl-4-methylpiperazine

12. Schembl1711306

13. Amy5252

14. Dtxsid10431664

15. Mfcd08458719

16. Akos000214602

17. Akos016843670

18. Ds-5207

19. Ac-28316

20. Cs-0061768

21. Ft-0664345

22. I10631

23. 2-(4-methyl-2-phenylpiperazin-1-yl)nicotinicacid

24. 338c134

25. A868736

26. 2-(4-methyl-2-phenylpiperazino)-3-pyridinecarboxylic Acid

27. 2-(4-methyl-2-phenylpiperazin-1-yl) Pyridine-3-carboxylic Acid

28. 1-(3-carboxy-2-pyridyl)-4-methyl-2-phenylpiperazine; 2-(4-methyl-2-phenyl-1-piperazinyl)-3-pyridinecarboxylic Acid

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 297.35 g/mol
Molecular Formula C17H19N3O2
XLogP3-0.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass297.147726857 g/mol
Monoisotopic Mass297.147726857 g/mol
Topological Polar Surface Area56.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity384
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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