CAS 13423-73-9

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Also known as: 13423-73-9, 3,5-diisopropyl-4-hydroxybenzoic acid, Propofol 4-carboxylic acid, 4-hydroxy-3,5-di(propan-2-yl)benzoic acid, 4-hydroxy-3,5-bis(1-methylethyl)benzoic acid, Benzoic acid, 4-hydroxy-3,5-bis(1-methylethyl)-

Molecular Formula

C₁₃H₁₈O₃

Molecular Weight

222.28 g/mol

InChI Key

WYAZPCLFZZTVSP-UHFFFAOYSA-N

FDA UNII

79DU6CB34N

1 2D Structure

CAS 13423-73-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-hydroxy-3,5-di(propan-2-yl)benzoic acid

2.1.2 InChI

InChI=1S/C13H18O3/c1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14/h5-8,14H,1-4H3,(H,15,16)

2.1.3 InChI Key

WYAZPCLFZZTVSP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C1=CC(=CC(=C1O)C(C)C)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

79DU6CB34N

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 13423-73-9

2. 3,5-diisopropyl-4-hydroxybenzoic Acid

3. Propofol 4-carboxylic Acid

4. 4-hydroxy-3,5-di(propan-2-yl)benzoic Acid

5. 4-hydroxy-3,5-bis(1-methylethyl)benzoic Acid

6. Benzoic Acid, 4-hydroxy-3,5-bis(1-methylethyl)-

7. 79du6cb34n

8. Mfcd00490203

9. Propofol Impurity N

10. Brn 2582789

11. Unii-79du6cb34n

12. 4-hydroxy-3,5-bis(1-methylethyl)benzoic Acid; Benzoic Acid, 4-hydroxy-3,5-diisopropyl- (6ci,8ci); 4-hydroxy-3,5-bis(1-methylethyl)benzoic Acid; 4-hydroxy-3,5-diisopropylbenzoic Acid; Propofol Imp. N (ep); Propofol Impurity N

13. Benzoic Acid, 3,5-diisopropyl-4-hydroxy-

14. Propofol Ep Impurity N

15. Schembl4319072

16. Us9676786, Example 5

17. Dtxsid30158604

18. Wyazpclfzztvsp-uhfffaoysa-n

19. Bdbm198936

20. Bcp33998

21. Stl164076

22. 4-hydroxy-3,5-diisopropylbenzoicacid

23. Akos005363655

24. 4-hydroxy-3,5-diisopropyl Benzoic Acid

25. As-75752

26. Propofol Impurity N [ep Impurity]

27. Sy083630

28. Db-252064

29. Cs-0154316

30. F53733

31. Q27266749

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₈O₃
Molecular Weight	222.28 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	57.5
Heavy Atom Count	16
Formal Charge	0
Complexity	230
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