CAS 740799-82-0 | Drug Information, Uses, Side Effects, Pharma intermediate Chemistry | PharmaCompass.com

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2D Structure

Also known as: 740799-82-0, Benzoic acid, 3,4-dihydroxy-2-methyl-, methyl ester, Mfcd16250128, Methyl 3,4-dihydroxy-2-methyl-benzoate, Schembl3761829, Onnfzkhtmfvkny-uhfffaoysa-n

Molecular Formula

C₉H₁₀O₄

Molecular Weight

182.17 g/mol

InChI Key

ONNFZKHTMFVKNY-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3,4-dihydroxy-2-methylbenzoate

2.1.2 InChI

InChI=1S/C9H10O4/c1-5-6(9(12)13-2)3-4-7(10)8(5)11/h3-4,10-11H,1-2H3

2.1.3 InChI Key

ONNFZKHTMFVKNY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1O)O)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 740799-82-0

2. Benzoic Acid, 3,4-dihydroxy-2-methyl-, Methyl Ester

3. Mfcd16250128

4. Methyl 3,4-dihydroxy-2-methyl-benzoate

5. Schembl3761829

6. Onnfzkhtmfvkny-uhfffaoysa-n

7. Bcp15233

8. Cs-b0954

9. Methyl3,4-dihydroxy-2-methylbenzoate

10. Akos024259250

11. Methyl-3,4-dihydroxy-2-methylbenzoate

12. Am85894

13. As-19639

14. Sy047365

15. Db-351922

16. M2713

17. 3,4-dihydroxy-2-methylbenzoic Acid Methyl Ester

18. A865969

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀O₄
Molecular Weight	182.17 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	66.8
Heavy Atom Count	13
Formal Charge	0
Complexity	192
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

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