CAS 771-91-5

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Chemistry

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Also known as: 771-91-5, 4-[(1r,2s)-2-amino-1-hydroxypropyl]phenol, 4-hydroxynorephedrine, O6914l7189, (1r,2s)-2-amino-1-(4-hydroxyphenyl)propan-1-ol, 4-((1r,2s)-2-amino-1-hydroxypropyl)phenol

Molecular Formula

C₉H₁₃NO₂

Molecular Weight

167.20 g/mol

InChI Key

JAYBQRKXEFDRER-RCOVLWMOSA-N

FDA UNII

O6914L7189

1 2D Structure

CAS 771-91-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(1R,2S)-2-amino-1-hydroxypropyl]phenol

2.1.2 InChI

InChI=1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1

2.1.3 InChI Key

JAYBQRKXEFDRER-RCOVLWMOSA-N

2.1.4 Canonical SMILES

CC(C(C1=CC=C(C=C1)O)O)N

2.1.5 Isomeric SMILES

C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)N

2.2 Other Identifiers

2.2.1 UNII

O6914L7189

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 771-91-5

2. 4-[(1r,2s)-2-amino-1-hydroxypropyl]phenol

3. 4-hydroxynorephedrine

4. O6914l7189

5. (1r,2s)-2-amino-1-(4-hydroxyphenyl)propan-1-ol

6. 4-((1r,2s)-2-amino-1-hydroxypropyl)phenol

7. Unii-o6914l7189

8. (-)-4-hydroxynorephedrine

9. Schembl2252628

10. Chembl1160700

11. Norephedrine, P-hydroxy-

12. (-)-p-hydroxynorephedrine

13. Chebi:193721

14. Zinc154799

15. Benzenemethanol, Alpha-(1-aminoethyl)-4-hydroxy-, (r-(r*,s*))-

16. Benzyl Alcohol, .alpha.-(1-aminoethyl)-p-hydroxy-, (-)-erythro-

17. 4-[(1r,2s)-2-amino-1-hydroxypropyl]-phenol

18. 4-((2s)-2-amino-(1r)-1-hydroxypropyl)phenol

19. 771h915

20. (1r,2s)-1-(4-hydroxyphenyl)-2-amino-1-propanol

21. (1r, 2s)-2-amino-1-(4-hydroxyphenyl)propan-1-ol

22. (1r,2s)-2-amino-1-(4-hydroxyphenyl)-propan-1-ol

23. Benzenemethanol, .alpha.-((1s)-1-aminoethyl)-4-hydroxy-, (.alpha.r)-

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₃NO₂
Molecular Weight	167.20 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	167.094628657 g/mol
Monoisotopic Mass	167.094628657 g/mol
Topological Polar Surface Area	66.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	133
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1