CAS 112346-82-4

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Chemistry

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Also known as: 112346-82-4, 3-chloro-d-alanine methyl ester,hydrochloride, D-alanine, 3-chloro-, methyl ester, hydrochloride, 3-chloro-d-alanine methyl ester hcl, Cycloserine impurity 3, (r)-methyl 2-amino-3-chloropropanoate

Molecular Formula

C₄H₉Cl₂NO₂

Molecular Weight

174.02 g/mol

InChI Key

POPBCSXDEXRDSX-AENDTGMFSA-N

1 2D Structure

CAS 112346-82-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S)-2-amino-3-chloropropanoate;hydrochloride

2.1.2 InChI

InChI=1S/C4H8ClNO2.ClH/c1-8-4(7)3(6)2-5;/h3H,2,6H2,1H3;1H/t3-;/m1./s1

2.1.3 InChI Key

POPBCSXDEXRDSX-AENDTGMFSA-N

2.1.4 Canonical SMILES

COC(=O)C(CCl)N.Cl

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 112346-82-4

2. 3-chloro-d-alanine Methyl Ester,hydrochloride

3. D-alanine, 3-chloro-, Methyl Ester, Hydrochloride

4. 3-chloro-d-alanine Methyl Ester Hcl

5. Cycloserine Impurity 3

6. (r)-methyl 2-amino-3-chloropropanoate

7. Methyl (2s)-2-amino-3-chloropropanoate;hydrochloride

8. Schembl6096305

9. Bcp04711

10. Fd3091

11. Mfcd00066119

12. Akos015999236

13. Cs-w017536

14. Ac-26976

15. As-49257

16. (s)-methyl2-amino-3-chloropropanoatehydrochloride

17. A851226

18. 3-chloro-d-alanine Methyl Ester Hydrochloride, 97%

19. Methyl (s)-2-amino-3-chloropropanoate Hydrochloride

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₄H₉Cl₂NO₂
Molecular Weight	174.02 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	173.0010339 g/mol
Monoisotopic Mass	173.0010339 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	86.1
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