CAS 57591-61-4

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Also known as: 57591-61-4, (r)-methyl 2-amino-2-(4-hydroxyphenyl)acetate hydrochloride, D-4-hydroxyphenylglycine methyl ester hcl, D-4-hydroxyphenylglycine methyl ester hydrochloride, (r)-amino-(4-hydroxyphenyl)acetic acid methyl ester hcl, (r)-methyl 2-amino-2-(4-hydroxyphenyl)acetate hcl

Molecular Formula

C₉H₁₂ClNO₃

Molecular Weight

217.65 g/mol

InChI Key

UYCKVJUNDXPDJH-DDWIOCJRSA-N

1 2D Structure

CAS 57591-61-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2R)-2-amino-2-(4-hydroxyphenyl)acetate;hydrochloride

2.1.2 InChI

InChI=1S/C9H11NO3.ClH/c1-13-9(12)8(10)6-2-4-7(11)5-3-6;/h2-5,8,11H,10H2,1H3;1H/t8-;/m1./s1

2.1.3 InChI Key

UYCKVJUNDXPDJH-DDWIOCJRSA-N

2.1.4 Canonical SMILES

COC(=O)C(C1=CC=C(C=C1)O)N.Cl

2.1.5 Isomeric SMILES

COC(=O)[C@@H](C1=CC=C(C=C1)O)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 57591-61-4

2. (r)-methyl 2-amino-2-(4-hydroxyphenyl)acetate Hydrochloride

3. D-4-hydroxyphenylglycine Methyl Ester Hcl

4. D-4-hydroxyphenylglycine Methyl Ester Hydrochloride

5. (r)-amino-(4-hydroxyphenyl)acetic Acid Methyl Ester Hcl

6. (r)-methyl 2-amino-2-(4-hydroxyphenyl)acetate Hcl

7. Methyl (2r)-2-amino-2-(4-hydroxyphenyl)acetate;hydrochloride

8. Mfcd01862152

9. Methyl (2r)-2-amino-2-(4-hydroxyphenyl)acetate Hydrochloride

10. Methyl (2r)-2-amino-2-(4-hydroxyphenyl)acetate,hydrochloride

11. Schembl1584177

12. Dtxsid10528780

13. Akos015893992

14. Cs-w014809

15. Gs-4249

16. Ac-33864

17. Am20060676

18. 591a614

19. A854379

20. D-p-hydroxyphenylglycine Methyl Ester Hydrochloride

21. Methyl(r)-amino-(4-hydroxyphenyl)acetate Hydrochloride

22. Methyl (r)-amino-(4-hydroxyphenyl)acetate Hydrochloride

23. (r)-methyl2-amino-2-(4-hydroxyphenyl)acetatehydrochloride

24. Methyl (2r)-amino(4-hydroxyphenyl)acetate--hydrogen Chloride (1/1)

25. (r)-amino-(4-hydroxyphenyl)acetic Acid Methyl Ester Hydrochloride, 97%

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂ClNO₃
Molecular Weight	217.65 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	217.0505709 g/mol
Monoisotopic Mass	217.0505709 g/mol
Topological Polar Surface Area	72.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	176
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2