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Also known as: 220352-39-6, (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r,3r)-2,3-dihydroxybutanedioate, Cyclopropanamine,2-(3,4-difluorophenyl)-(1r,2s)-(2r,3r)-2,3-dihydroxybutanedioate, (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2r,3r)-2,3-dihydroxybutanedioic acid, Schembl1509199, Dtxsid40680608
Molecular Formula
C13H15F2NO6
Molecular Weight
319.26  g/mol
InChI Key
FXPRRXBPZROCLZ-ABXGAMCJSA-N

CAS 220352-39-6
1 2D Structure

CAS 220352-39-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
2.1.2 InChI
InChI=1S/C9H9F2N.C4H6O6/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;5-1(3(7)8)2(6)4(9)10/h1-3,6,9H,4,12H2;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9+;1-,2-/m01/s1
2.1.3 InChI Key
FXPRRXBPZROCLZ-ABXGAMCJSA-N
2.1.4 Canonical SMILES
C1C(C1N)C2=CC(=C(C=C2)F)F.C(C(C(=O)O)O)(C(=O)O)O
2.1.5 Isomeric SMILES
C1[C@H]([C@@H]1N)C2=CC(=C(C=C2)F)F.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 220352-39-6

2. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r,3r)-2,3-dihydroxybutanedioate

3. Cyclopropanamine,2-(3,4-difluorophenyl)-(1r,2s)-(2r,3r)-2,3-dihydroxybutanedioate

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

5. Schembl1509199

6. Dtxsid40680608

7. Amy38691

8. Mfcd22648279

9. Akos016004944

10. Ds-3824

11. Ex-7183

12. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine(2r,3r)-2,3-dihydroxysuccinate

13. Cs-0157171

14. C74114

15. A878789

16. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine L-tartaric Acid

17. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine; (2r,3r)-2,3-dihydroxybutanedioic Acid

18. (2r,3r)-2,3-dihydroxybutanedioic Acid--(1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine (1/1)

2.3 Create Date
2011-05-31
3 Chemical and Physical Properties
Molecular Weight 319.26 g/mol
Molecular Formula C13H15F2NO6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass319.08674352 g/mol
Monoisotopic Mass319.08674352 g/mol
Topological Polar Surface Area141 Ų
Heavy Atom Count22
Formal Charge0
Complexity308
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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