CAS 490-64-2

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3 End Use APIs
13 Related Intermediates

Chemistry

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Also known as: 490-64-2, Benzoic acid, 2,4,5-trimethoxy-, Asaronic acid, 9wdu77rbh9, Mfcd00002435, Asarylic acid

Molecular Formula

C₁₀H₁₂O₅

Molecular Weight

212.20 g/mol

InChI Key

KVZUCOGWKYOPID-UHFFFAOYSA-N

FDA UNII

9WDU77RBH9

2,4,5-trimethoxybenzoic acid is a natural product found in Alpinia flabellata with data available.

1 2D Structure

CAS 490-64-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4,5-trimethoxybenzoic acid

2.1.2 InChI

InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)

2.1.3 InChI Key

KVZUCOGWKYOPID-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=C(C=C1C(=O)O)OC)OC

2.2 Other Identifiers

2.2.1 UNII

9WDU77RBH9

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Asaronic Acid

2.3.2 Depositor-Supplied Synonyms

1. 490-64-2

2. Benzoic Acid, 2,4,5-trimethoxy-

3. Asaronic Acid

4. 9wdu77rbh9

5. Mfcd00002435

6. Asarylic Acid

7. Calamonic Acid

8. Einecs 207-715-9

9. Ai3-38428

10. Unii-9wdu77rbh9

11. Schembl347214

12. 2,4,5-trimethoxy-benzoic Acid

13. Dtxsid4060076

14. Chebi:167419

15. Zinc388242

16. Bcp10509

17. Hy-y0586

18. 2,4,5-trimethoxybenzoic Acid, 99%

19. Akos000120293

20. Ac-23556

21. As-12059

22. Sy013542

23. Db-019816

24. Am20060636

25. Cs-0015360

26. Ft-0609814

27. T2627

28. F11250

29. 490t642

30. A827651

31. Q-200174

32. Q63409348

33. Z219997488

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₅
Molecular Weight	212.20 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	212.06847348 g/mol
Monoisotopic Mass	212.06847348 g/mol
Topological Polar Surface Area	65 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	218
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