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ACTIVE PHARMA INGREDIENTS

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Rasagiline Tartrate

Synopsis

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Chemistry

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Also known as: 136236-52-7, B9a329cn07, (2r,3r)-2,3-dihydroxybutanedioic acid;(1r)-n-prop-2-ynyl-2,3-dihydro-1h-inden-1-amine, Unii-b9a329cn07, Rasagiline (tn), Rasagiline hemitartrate

Molecular Formula

C₂₈H₃₂N₂O₆

Molecular Weight

492.6 g/mol

InChI Key

YGKHOZXCTLKSLJ-KHAGDFGNSA-N

FDA UNII

B9A329CN07

1 2D Structure

Rasagiline Tartrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-2,3-dihydroxybutanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

2.1.2 InChI

InChI=1S/2C12H13N.C4H6O6/c2*1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;5-1(3(7)8)2(6)4(9)10/h2*1,3-6,12-13H,7-9H2;1-2,5-6H,(H,7,8)(H,9,10)/t2*12-;1-,2-/m111/s1

2.1.3 InChI Key

YGKHOZXCTLKSLJ-KHAGDFGNSA-N

2.1.4 Canonical SMILES

C#CCNC1CCC2=CC=CC=C12.C#CCNC1CCC2=CC=CC=C12.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

C#CCN[C@@H]1CCC2=CC=CC=C12.C#CCN[C@@H]1CCC2=CC=CC=C12.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

B9A329CN07

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 136236-52-7

2. B9a329cn07

3. (2r,3r)-2,3-dihydroxybutanedioic Acid;(1r)-n-prop-2-ynyl-2,3-dihydro-1h-inden-1-amine

4. Unii-b9a329cn07

5. Rasagiline (tn)

6. Rasagiline Hemitartrate

7. Schembl2031233

8. Rasagiline Tartrate [who-dd]

9. D10829

10. Q27274543

11. 1-h-inden-1-amine, 2,3-dihydro-n-2-propyn-1-yl-, 1(r)-, (2r,3r)-2,3-dihydroxybutanedioate (2:1)

12. 950981-99-4

2.4 Create Date

2013-06-11

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₂N₂O₆
Molecular Weight	492.6 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	492.22603674 g/mol
Monoisotopic Mass	492.22603674 g/mol
Topological Polar Surface Area	139 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	346
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	3