CAS 23687-25-4

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Also known as: Isoquinolin-4-amine, 23687-25-4, 4-isoquinolinamine, 4-isoquinolylamine, Isoquinoline, 4-amino-, 4-amino isoquinoline

Molecular Formula

C₉H₈N₂

Molecular Weight

144.17 g/mol

InChI Key

ISIUXVGHQFJYHM-UHFFFAOYSA-N

FDA UNII

EX5SYG47SP

1 2D Structure

CAS 23687-25-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

isoquinolin-4-amine

2.1.2 InChI

InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2

2.1.3 InChI Key

ISIUXVGHQFJYHM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=NC=C2N

2.2 Other Identifiers

2.2.1 UNII

EX5SYG47SP

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Isoquinolin-4-amine

2. 23687-25-4

3. 4-isoquinolinamine

4. 4-isoquinolylamine

5. Isoquinoline, 4-amino-

6. 4-amino Isoquinoline

7. Isoquinolin-4-ylamine

8. Mfcd00034752

9. Ex5syg47sp

10. 4-amino-isoquinoline

11. Nsc-170840

12. Einecs 245-823-8

13. Nsc170840

14. Isoquinolin-4-yl-amine

15. Unii-ex5syg47sp

16. 4-aminoisoquinoline, 97%

17. Schembl1325881

18. Dtxsid20178351

19. Albb-026672

20. Ab1274

21. Akos006345437

22. Cs-w008059

23. Hy-w008059

24. Nsc 170840

25. Ps-4545

26. Ac-24179

27. Sy020016

28. Db-006655

29. Am20070002

30. Ns00050292

31. En300-115319

32. Ae-842/31875006

33. W-206846

34. Inchi=1/c9h8n2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6h,10h

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₈N₂
Molecular Weight	144.17 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	38.9
Heavy Atom Count	11
Formal Charge	0
Complexity	136
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