CAS 72544-16-2

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Also known as: 72544-16-2, 1-isobutylpiperidin-4-one, 1-(2-methylpropyl)-4-piperidone, 1-(2-methylpropyl)piperidin-4-one, N-isobutyl-4-piperidone, 4-piperidinone, 1-(2-methylpropyl)-

Molecular Formula

C₉H₁₇NO

Molecular Weight

155.24 g/mol

InChI Key

KMTASGXMTBUSSP-UHFFFAOYSA-N

FDA UNII

WL7MDR2ZN2

1 2D Structure

CAS 72544-16-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-methylpropyl)piperidin-4-one

2.1.2 InChI

InChI=1S/C9H17NO/c1-8(2)7-10-5-3-9(11)4-6-10/h8H,3-7H2,1-2H3

2.1.3 InChI Key

KMTASGXMTBUSSP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CN1CCC(=O)CC1

2.2 Other Identifiers

2.2.1 UNII

WL7MDR2ZN2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 72544-16-2

2. 1-isobutylpiperidin-4-one

3. 1-(2-methylpropyl)-4-piperidone

4. 1-(2-methylpropyl)piperidin-4-one

5. N-isobutyl-4-piperidone

6. 4-piperidinone, 1-(2-methylpropyl)-

7. Wl7mdr2zn2

8. Einecs 276-712-2

9. Rifabutin Impurity A

10. Unii-wl7mdr2zn2

11. Schembl1181641

12. Amy6027

13. Dtxsid70222858

14. N-isobutyl-4-piperidinone

15. Xca54416

16. Zinc2556461

17. Mfcd00190595

18. Akos000187708

19. Cs-w010924

20. Ds-2384

21. Sb41108

22. 1-(2-methylpropyl)-4-piperidone, 97%

23. Rifabutin Impurity A [ep Impurity]

24. 1-(2-methylpropyl)-4-piperidinone

25. A9434

26. Ft-0672186

27. Z1492698433

28. Rifabutin Impurity A, European Pharmacopoeia (ep) Reference Standard

2.4 Create Date

2005-09-13

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₇NO
Molecular Weight	155.24 g/mol
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	155.131014166 g/mol
Monoisotopic Mass	155.131014166 g/mol
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	133
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