CAS 129389-67-9

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2 End Use APIs
18 Related Intermediates

Chemistry

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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

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 Formula	C₁₃H₁₇NO₂
Molecular Weight	219.28 g/mol
XLogP3	-2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	219.125928785 g/mol
Monoisotopic Mass	219.125928785 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	236
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1