CAS 1228780-72-0

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Also known as: 1228780-72-0, 827exu9vxn, 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine, 1-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazine, 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazine, 1-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazine

Molecular Formula

C₁₉H₂₇ClN₂

Molecular Weight

318.9 g/mol

InChI Key

YCNNHDUZLQPKJY-UHFFFAOYSA-N

FDA UNII

827EXU9VXN

1 2D Structure

CAS 1228780-72-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine

2.1.2 InChI

InChI=1S/C19H27ClN2/c1-19(2)8-7-16(14-22-11-9-21-10-12-22)18(13-19)15-3-5-17(20)6-4-15/h3-6,21H,7-14H2,1-2H3

2.1.3 InChI Key

YCNNHDUZLQPKJY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCNCC3)C

2.2 Other Identifiers

2.2.1 UNII

827EXU9VXN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1228780-72-0

2. 827exu9vxn

3. 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine

4. 1-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazine

5. 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazine

6. 1-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazine

7. 1-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazine

8. Piperazine, 1-((2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl)methyl)-

9. Piperazine, 1-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-

10. 1-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazine Dihydrochloride Salt

11. Unii-827exu9vxn

12. Schembl524887

13. Amy275

14. Bcp28860

15. Mfcd28129720

16. 1-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-piperazine

17. Akos025404153

18. Zinc114022179

19. Cs-w009098

20. Sb17748

21. Ac-29699

22. Da-30043

23. Ds-10090

24. Ft-0700758

25. A857116

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₇ClN₂
Molecular Weight	318.9 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	318.1862766 g/mol
Monoisotopic Mass	318.1862766 g/mol
Topological Polar Surface Area	15.3 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	402
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