CAS 94240-17-2

1 2D Structure

CAS 94240-17-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-hydroxyphenyl)-2-(methylamino)ethanone;hydrochloride

2.1.2 InChI

InChI=1S/C9H11NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,10-11H,6H2,1H3;1H

2.1.3 InChI Key

DEOGEZWYKPQJLP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNCC(=O)C1=CC(=CC=C1)O.Cl

2.2 Other Identifiers

2.2.1 UNII

D90VCA2N0S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 94240-17-2

2. Phenylephrone Hydrochloride

3. Ethanone, 1-(3-hydroxyphenyl)-2-(methylamino)-, Hydrochloride

4. 1-(3-hydroxyphenyl)-2-(methylamino)ethanone;hydrochloride

5. D90vca2n0s

6. 1-(3-hydroxyphenyl)-2-(methylamino)ethan-1-one Hydrochloride

7. 1-(3-hydroxyphenyl)-2-methylamino Ethanone Hydrochloride

8. 3-hydroxyphenyl-omega-methylaminoacetophenone Hydrochloride

9. 1-(3-hydroxyphenyl)-2-(methylamino)ethanone Hydrochloride (phenylephrone Hydrochloride)

10. Unii-d90vca2n0s

11. Phenylephrine Impurity C Hcl

12. Schembl4734485

13. Phenylephrine Related Compound C

14. Dtxsid70241221

15. Amy17785

16. Bcp27957

17. Akos024258135

18. As-19592

19. Ft-0673754

20. D87530

21. 1-(3-hydroxyphenyl)-2-(methylamino)ethanone Hcl

22. 240h172

23. A844886

24. Ethanone, 1-(3-hydroxyphenyl)-2-(methylamino)-, Hydrochloride (1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂ClNO₂
Molecular Weight	201.65 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	201.0556563 g/mol
Monoisotopic Mass	201.0556563 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	159
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

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