CAS 1455091-10-7

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate

2.1.2 InChI

InChI=1S/C17H13NO4/c1-21-17(20)15-16(19)14-8-7-13(9-11(14)10-18-15)22-12-5-3-2-4-6-12/h2-10,19H,1H3

2.1.3 InChI Key

YTWDBRIDKWWANA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=NC=C2C=C(C=CC2=C1O)OC3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1455091-10-7

2. 4-hydroxy-7-phenoxy-3-isoquinolinecarboxylic Acid Methyl Ester

3. Mfcd29075436

4. 3-isoquinolinecarboxylic Acid, 4-hydroxy-7-phenoxy-, Methyl Ester

5. Fg4592intermediates

6. Roxadustat Impurity 4

7. Schembl15268823

8. Amy16517

9. Bcp11211

10. Zinc146746245

11. Sb18195

12. Ac-29972

13. Ds-19187

14. Sy116728

15. Db-109398

16. Cs-0054527

17. A857091

18. Methyl4-hydroxy-7-phenoxyisoquinoline-3-carboxylate

19. 4-hydroxy-7-phenoxy-isoquinoline-3-carboxylic Acid Methyl Ester

20. 4-hydroxy-7-phenoxyisoquinoline-3-carboxylic Acid Methyl Ester

21. Methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate;fg-4592 Intermediate

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₃NO₄
Molecular Weight	295.29 g/mol
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	295.08445790 g/mol
Monoisotopic Mass	295.08445790 g/mol
Topological Polar Surface Area	68.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	383
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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