CAS 106261-64-7

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Also known as: 106261-64-7, 4-((4-methylpiperazin-1-yl)methyl)benzoyl chloride dihydrochloride, 4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride, 4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride dihydrochloride, Mfcd11519983, 4-((4-methylpiperazin-1-yl)methyl)benzoyl chloride 2hcl

Molecular Formula

C₁₃H₁₉Cl₃N₂O

Molecular Weight

325.7 g/mol

InChI Key

DDKLQZDSVJKYLJ-UHFFFAOYSA-N

1 2D Structure

CAS 106261-64-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride

2.1.2 InChI

InChI=1S/C13H17ClN2O.2ClH/c1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;;/h2-5H,6-10H2,1H3;2*1H

2.1.3 InChI Key

DDKLQZDSVJKYLJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)Cl.Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 106261-64-7

2. 4-((4-methylpiperazin-1-yl)methyl)benzoyl Chloride Dihydrochloride

3. 4-[(4-methylpiperazin-1-yl)methyl]benzoyl Chloride;dihydrochloride

4. 4-[(4-methylpiperazin-1-yl)methyl]benzoyl Chloride Dihydrochloride

5. Mfcd11519983

6. 4-((4-methylpiperazin-1-yl)methyl)benzoyl Chloride 2hcl

7. Benzoyl Chloride, 4-[(4-methyl-1-piperazinyl)methyl]-, Dihydrochloride

8. 4-(4-methylpiperazin-1-ylmethyl)benzoyl Chloride Dihydrochloride

9. 4-[(4-methyl-1-piperazinyl)methyl]benzoyl Chloride Dihydrochloride

10. Schembl529195

11. Dtxsid10603844

12. Amy22082

13. 4-[(4-methylpiperazin-1-yl)methyl]benzoyl Chloride,dihydrochloride

14. 4-[(4-methylpiperazin-1-yl)methyl]benzoyl Chloride--hydrogen Chloride (1/2)

15. Akos015909677

16. Ac-23930

17. As-39950

18. Sy245383

19. Ft-0658811

20. 261m647

21. A801429

22. A851421

23. A1-03413

24. 4-(4-methylpiperazinylmethyl)benzoyl Chloride 2hcl

25. 4-(4-methylpiperazinylmethyl)benzoyl-chloride Dihydrochloride

26. 4-(4-methylpiperzin-1-ylmethyl)benzoyl Chloride Dihydrochloride

27. 4-(4-methylpiperazin-1-yl-methyl)benzoyl Chloride Dihydrochloride

28. 4-[(4-methyl-1-piperazinyl)methyl]benzoyl Chloride, Dihydrochloride

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₉Cl₃N₂O
Molecular Weight	325.7 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	324.056296 g/mol
Monoisotopic Mass	324.056296 g/mol
Topological Polar Surface Area	23.6 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	256
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	3