CAS 376608-71-8

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Chemistry

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Also known as: 376608-71-8, (1r,2s)-2-(3,4-difluorophenyl)cyclopropanaminium (2r)-hydroxy(phenyl)ethanoate, Th0osf4lf9, (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r)-hydroxy(phenyl)ethanoate, (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2r)-2-hydroxy-2-phenylacetic acid, (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine r-mandelate

Molecular Formula

C₁₇H₁₇F₂NO₃

Molecular Weight

321.32 g/mol

InChI Key

GUESUQPLVFMJIT-KLTOLQSASA-N

FDA UNII

TH0OSF4LF9

1 2D Structure

CAS 376608-71-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2R)-2-hydroxy-2-phenylacetic acid

2.1.2 InChI

InChI=1S/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/m01/s1

2.1.3 InChI Key

GUESUQPLVFMJIT-KLTOLQSASA-N

2.1.4 Canonical SMILES

C1C(C1N)C2=CC(=C(C=C2)F)F.C1=CC=C(C=C1)C(C(=O)O)O

2.1.5 Isomeric SMILES

C1[C@H]([C@@H]1N)C2=CC(=C(C=C2)F)F.C1=CC=C(C=C1)[C@H](C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

TH0OSF4LF9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 376608-71-8

2. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanaminium (2r)-hydroxy(phenyl)ethanoate

3. Th0osf4lf9

4. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r)-hydroxy(phenyl)ethanoate

5. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2r)-2-hydroxy-2-phenylacetic Acid

6. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine R-mandelate

7. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (r)-2-hydroxy-2-phenylacetic Acid

8. Trans-(1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r)-2-hydroxy-2-phenylethanoate

9. (alphar)-alpha-hydroxybenzeneacetic Acid Compd. With (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine

10. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine; (2r)-2-hydroxy-2-phenylacetic Acid

11. Ex-7182

12. Unii-th0osf4lf9

13. Ambz0379

14. Ticagrelor Related Compound 107

15. Dtxsid60433193

16. Cs-m1881

17. Mfcd21362980

18. Akos022186450

19. Am85747

20. Ac-27491

21. As-51549

22. P12919

23. Ticagrelor Related Compound A [usp-rs]

24. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine D-mandelic Acid

25. (1r,2r)-2-(3,4-difluorophenyl) Cyclopropanamine (s)-(carboxylato(phenyl) Methyl)holmium

26. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine (2r)-2-hydroxy-2-phenylacetic Acid

27. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine (2r)-2-hydroxy-2-phenylacetic Acid

28. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine(r)-2-hydroxy-2-phenylacetate

29. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine; (r)-2-hydroxy-2-phenylacetate

30. (2r)-hydroxy(phenyl)acetic Acid--(1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine (1/1)

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₇F₂NO₃
Molecular Weight	321.32 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	321.11764973 g/mol
Monoisotopic Mass	321.11764973 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	312
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2