CAS 26081-07-2

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Also known as: 26081-07-2, (s)-3-amino-2-oxo-azepane hcl, (s)-3-amino-azepan-2-one hydrochloride, (3s)-3-aminoazepan-2-one;hydrochloride, (s)-3-amino-2-oxo-azepane hydrochloride, 2h-azepin-2-one, 3-aminohexahydro-, monohydrochloride, (3s)-

Molecular Formula

C₆H₁₃ClN₂O

Molecular Weight

164.63 g/mol

InChI Key

LWXJCGXAYXXXRU-JEDNCBNOSA-N

1 2D Structure

CAS 26081-07-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-aminoazepan-2-one;hydrochloride

2.1.2 InChI

InChI=1S/C6H12N2O.ClH/c7-5-3-1-2-4-8-6(5)9;/h5H,1-4,7H2,(H,8,9);1H/t5-;/m0./s1

2.1.3 InChI Key

LWXJCGXAYXXXRU-JEDNCBNOSA-N

2.1.4 Canonical SMILES

C1CCNC(=O)C(C1)N.Cl

2.1.5 Isomeric SMILES

C1CCNC(=O)[C@H](C1)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 26081-07-2

2. (s)-3-amino-2-oxo-azepane Hcl

3. (s)-3-amino-azepan-2-one Hydrochloride

4. (3s)-3-aminoazepan-2-one;hydrochloride

5. (s)-3-amino-2-oxo-azepane Hydrochloride

6. 2h-azepin-2-one, 3-aminohexahydro-, Monohydrochloride, (3s)-

7. L-alpha-amino-epsilon-caprolactam Hydrochloride

8. 3-aminohexahydro-2h-azepin-2-one Hydrochloride

9. L-lysine Lactam Hydrochloride

10. L(-)-alpha-amino-epsilon-caprolactam

11. (s)-3-aminoazepan-2-one Hcl

12. Schembl1114699

13. Dtxsid50481421

14. Bcp01251

15. Mfcd02683418

16. (s)-3-aminoazepan-2-onehydrochloride

17. Akos007930009

18. Akos015998880

19. Cs-w016082

20. (3s)-3-aminoazepan-2-one Hydrochloride

21. (5)-3-amino-azepan-2-one Hydrochloride

22. (r);-3-aminoazepan-2-one Hydrochloride

23. (s)-3-amino-hexahydro-2-azepinone Hcl

24. Ac-29490

25. As-44383

26. A56019

27. L-(-)-alpha-amino-?-caprolactam Hydrochloride

28. J-016246

29. (3s)-3-aminoazepan-2-one--hydrogen Chloride (1/1)

30. L-(-)- Alpha -amino- Epsilon -caprolactam Hydrochloride

31. 2h-azepin-2-one, 3-aminohexahydro-, Hydrochloride (1:1), (3s)-

32. L-(-)-alpha-amino-epsilon-caprolactam Hydrochloride, >=97.0% (at)

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₃ClN₂O
Molecular Weight	164.63 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	164.0716407 g/mol
Monoisotopic Mass	164.0716407 g/mol
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	114
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

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