Cloricromen Hydrochloride

Synopsis, Chemistry

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Also known as: 74697-28-2, Proendotel, 931696ca9t, Dsstox_cid_26499, Dsstox_rid_81668, Dsstox_gsid_46499

Molecular Formula

C₂₀H₂₇Cl₂NO₅

Molecular Weight

432.3 g/mol

InChI Key

CCCZJRFQJNGCCU-UHFFFAOYSA-N

FDA UNII

931696CA9T

1 2D Structure

Cloricromen Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[8-chloro-3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate;hydrochloride

2.1.2 InChI

InChI=1S/C20H26ClNO5.ClH/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24;/h8-9H,5-7,10-12H2,1-4H3;1H

2.1.3 InChI Key

CCCZJRFQJNGCCU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN(CC)CCC1=C(C2=C(C(=C(C=C2)OCC(=O)OCC)Cl)OC1=O)C.Cl

2.2 Other Identifiers

2.2.1 UNII

931696CA9T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 74697-28-2

2. Proendotel

3. 931696ca9t

4. Dsstox_cid_26499

5. Dsstox_rid_81668

6. Dsstox_gsid_46499

7. Cas-74697-28-2

8. Ncgc00165769-02

9. Unii-931696ca9t

10. Proendotel (tn)

11. Cloricromen Hcl

12. Cloricromen Hydrohloride

13. Schembl9220182

14. Chembl2354840

15. Dtxsid9046499

16. Tox21_112260

17. Cloricromen Hydrochloride [mi]

18. Tox21_112260_1

19. Cloricromene, >=98% (hplc), Solid

20. Ncgc00165769-03

21. Cloricromen Hydrochloride [who-dd]

22. D07736

23. Q27271540

24. ((8-chloro-3-(2-(diethylamino)ethyl)-4-methyl-2-oxo-2h-1-benzopyran-7-yl)oxy)acetic Acid Ethyl Ester Hydrochloride

2.4 Create Date

2007-07-16

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₇Cl₂NO₅
Molecular Weight	432.3 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Exact Mass	431.1266283 g/mol
Monoisotopic Mass	431.1266283 g/mol
Topological Polar Surface Area	65.1 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	561
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	2