CAS 42933-44-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-1-benzofuran-2-carboxylic acid

2.1.2 InChI

InChI=1S/C9H7NO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,10H2,(H,11,12)

2.1.3 InChI Key

IIBKBXGCIDLMOP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1N)C=C(O2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 42933-44-8

2. 5-aminobenzofuran-2-carboxylic Acid

3. 2-benzofurancarboxylic Acid, 5-amino-

4. 2-benzofurancarboxylic Acid,5-amino-

5. 5-aminobenzofuran-2-carboxylicacid

6. 2-benzofurancarboxylicacid, 5-amino-

7. Schembl3487776

8. Dtxsid60624044

9. Amy21354

10. Bcp01669

11. Cs-m1933

12. Mfcd11505019

13. Zinc29753695

14. Akos005072745

15. Gc-0616

16. Ac-26399

17. Db-070370

18. Ft-0681069

19. Ab01002291-01

20. A851629

21. J-516732

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₉H₇NO₃
Molecular Weight	177.16 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	177.042593085 g/mol
Monoisotopic Mass	177.042593085 g/mol
Topological Polar Surface Area	76.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	219
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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