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CAS 29452-57-1

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CHEMISTRY

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Chemistry

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Also known as: 29452-57-1, 4-amino-pyridine-3-sulfonic acid, 4-amino-3-pyridinesulfonic acid, Mfcd04114242, 4-aminopyridin-3-ylsulphonic acid, 3-pyridinesulfonic acid, 4-amino-

Molecular Formula

C₅H₆N₂O₃S

Molecular Weight

174.18 g/mol

InChI Key

VOMYEVOVADPHCK-UHFFFAOYSA-N

CAS 29452-57-1

1 2D Structure

CAS 29452-57-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-aminopyridine-3-sulfonic acid

2.1.2 InChI

InChI=1S/C5H6N2O3S/c6-4-1-2-7-3-5(4)11(8,9)10/h1-3H,(H2,6,7)(H,8,9,10)

2.1.3 InChI Key

VOMYEVOVADPHCK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CN=CC(=C1N)S(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 29452-57-1

2. 4-amino-pyridine-3-sulfonic Acid

3. 4-amino-3-pyridinesulfonic Acid

4. Mfcd04114242

5. 4-aminopyridin-3-ylsulphonic Acid

6. 3-pyridinesulfonic Acid, 4-amino-

7. 4-amino-3-pyridinesulphonic Acid

8. 4-aminopyridine-3-sulfonicacid

9. Schembl4808842

10. 3-pyridinesulfonicacid,4-amino-

11. 4-azanylpyridine-3-sulfonic Acid

12. Dtxsid60376576

13. Akos002665625

14. Ab18016

15. Cs-0450568

16. Ft-0646097

17. A819922

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₅H₆N₂O₃S
Molecular Weight	174.18 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	102
Heavy Atom Count	11
Formal Charge	0
Complexity	220
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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