CAS 3468-01-7

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Also known as: 3468-01-7, 3-methyl-4-oxo-2-phenyl-4h-chromene-8-carboxylic acid, 8-carboxy-3-methylflavone, 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid, 4h-1-benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, Mfcd00040998

Molecular Formula

C₁₇H₁₂O₄

Molecular Weight

280.27 g/mol

InChI Key

KMMBBZOSQNLLMN-UHFFFAOYSA-N

FDA UNII

O8RCM70C48

1 2D Structure

CAS 3468-01-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid

2.1.2 InChI

InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)

2.1.3 InChI Key

KMMBBZOSQNLLMN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O)C3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

O8RCM70C48

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3468-01-7

2. 3-methyl-4-oxo-2-phenyl-4h-chromene-8-carboxylic Acid

3. 8-carboxy-3-methylflavone

4. 3-methyl-4-oxo-2-phenylchromene-8-carboxylic Acid

5. 4h-1-benzopyran-8-carboxylic Acid, 3-methyl-4-oxo-2-phenyl-

6. Mfcd00040998

7. Flavoxate Related Compound A

8. O8rcm70c48

9. 3-methyl-4-oxo-2-phenyl-4h-1-benzopyran-8-carboxylic Acid

10. Chebi:61237

11. 3-methylflavone-8-carboxylic Acid (mfca)

12. Enamine_005545

13. Flavoxate Impurity A

14. Chembl1615

15. Unii-o8rcm70c48

16. Schembl2480956

17. 3-methylflavone-8-carboxaldehyde

18. Zinc57646

19. Dtxsid00188231

20. Hms1409m01

21. Amy37080

22. Bcp10531

23. Einecs 222-425-2

24. Ac-103

25. Bbl010098

26. Lmpk12113395

27. Stk801454

28. Akos000120623

29. Cs-w012276

30. Vs-02315

31. Db-028552

32. 3-methyl-2-phenylchromone-8-carboxylic Acid

33. Ft-0616159

34. Ft-0657025

35. Ft-0671781

36. M2371

37. En300-17190

38. Flavoxate Related Compound A [usp-rs]

39. 3-methylflavone-8-carboxylic Acid-d5 (mfca-d5)

40. 468m017

41. Sr-01000041080

42. Sr-01000041080-1

43. W-106715

44. 3-methyl-4-oxo-2-phenyl-4h-chromene-8-carboxylicacid

45. 8-carboxy-3-methyl-4-oxo-2-phenyl-4h-1-benzopyran

46. Q27130916

47. Flavoxate Hydrochloride Impurity A [ep Impurity]

48. 2-phenyl-3-methyl-4-oxo-4h-1-benzopyran-8-carboxylic Acid

49. 3-methyl-4-oxo-2-phenyl-4h-chromene-8-carboxylic Acid #

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₂O₄
Molecular Weight	280.27 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	280.07355886 g/mol
Monoisotopic Mass	280.07355886 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	473
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