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Also known as: D-ritalinic acid, 129389-67-9, Ritalinic acid, d-threo-, Threo-ritalinic acid, d-, (+)-threo-ritalinic acid, 2mnc5y0imu
Molecular Formula
C13H17NO2
Molecular Weight
219.28  g/mol
InChI Key
INGSNVSERUZOAK-VXGBXAGGSA-N
FDA UNII
GT4165RS9H

CAS 129389-67-9
1 2D Structure

CAS 129389-67-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetic acid
2.1.2 InChI
InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)/t11-,12-/m1/s1
2.1.3 InChI Key
INGSNVSERUZOAK-VXGBXAGGSA-N
2.1.4 Canonical SMILES
C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O
2.1.5 Isomeric SMILES
C1CCN[C@H](C1)[C@@H](C2=CC=CC=C2)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
GT4165RS9H
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Alpha-phenyl-2-piperidineacetic Acid

2. Ritalinic Acid

3. Ritalinic Acid, (r*,r*)-(+-)-isomer

2.3.2 Depositor-Supplied Synonyms

1. D-ritalinic Acid

2. 129389-67-9

3. Ritalinic Acid, D-threo-

4. Threo-ritalinic Acid, D-

5. (+)-threo-ritalinic Acid

6. 2mnc5y0imu

7. Dl-threo-ritalinic Acid

8. Gt4165rs9h

9. (2r)-2-phenyl-2-[(2r)-piperidin-2-yl]acetic Acid

10. 54631-24-2

11. Unii-2mnc5y0imu

12. Unii-gt4165rs9h

13. D-threo Ritalinic Acid

14. Ethylphenidate Acid

15. Methylphenidate Acid

16. Alpha-phenyl-2-piperidineacetic Acid, Threo, (+/-)

17. 2-piperidineacetic Acid, Alpha-phenyl-, (alphar,2r)-

18. Schembl6099068

19. Zinc5934432

20. (2r)-2-phenyl-2-[(r)-2-piperidinyl]acetic Acid

21. Methylphenidate Related Compound A [usp Impurity]

22. .alpha.-phenyl-2-piperidineacetic Acid, Threo-(+/-)-

23. Methylphenidate Hydrochloride Impurity A [ep Impurity]

24. 2-piperidineacetic Acid, .alpha.-phenyl-, (.alpha.r,2r)-

25. 2-piperidineacetic Acid, .alpha.-phenyl-, (.alpha.r,2r)-rel-

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 219.28 g/mol
Molecular Formula C13H17NO2
XLogP3-2.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass219.125928785 g/mol
Monoisotopic Mass219.125928785 g/mol
Topological Polar Surface Area49.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity236
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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