CAS 220352-39-6

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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

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 Formula	C₁₃H₁₅F₂NO₆
Molecular Weight	319.26 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	319.08674352 g/mol
Monoisotopic Mass	319.08674352 g/mol
Topological Polar Surface Area	141 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	308
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2