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Overview

Client Email Product
1-(3-Hydroxyphenyl)-2-(Methylamino)Ethanone Sulfate
PharmaCompass
1-(3-Hydroxyphenyl)-2-(Methylamino)Ethanone Sulfate
Also known as: 679394-62-8, 1245808-25-6, 1-(3-hydroxyphenyl)-2-(methylamino)ethanone; sulfuric acid, Schembl4016436, Ctk2f2053, 4658aa
Molecular Formula
C9H13NO6S
Molecular Weight
263.264  g/mol
InChI Key
UGHAZQXTYSPANW-UHFFFAOYSA-N

1 2D Structure

1-(3-Hydroxyphenyl)-2-(Methylamino)Ethanone Sulfate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-(3-hydroxyphenyl)-2-(methylamino)ethanone;sulfuric acid
2.1.2 InChI
InChI=1S/C9H11NO2.H2O4S/c1-10-6-9(12)7-3-2-4-8(11)5-7;1-5(2,3)4/h2-5,10-11H,6H2,1H3;(H2,1,2,3,4)
2.1.3 InChI Key
UGHAZQXTYSPANW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CNCC(=O)C1=CC(=CC=C1)O.OS(=O)(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 679394-62-8

2. 1245808-25-6

3. 1-(3-hydroxyphenyl)-2-(methylamino)ethanone; Sulfuric Acid

4. Schembl4016436

5. Ctk2f2053

6. 4658aa

7. Akos015890669

8. An-27578

9. Ax8247391

10. Kb-147026

11. Ft-0659131

12. Methylamino-m-hydroxyacetophenone Sulfate

13. A835939

14. I01-7096

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 263.264 g/mol
Molecular Formula C9H13NO6S
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass263.046 g/mol
Monoisotopic Mass263.046 g/mol
Topological Polar Surface Area132 A^2
Heavy Atom Count17
Formal Charge0
Complexity240
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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