CAS 29840-65-1

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Also known as: 29840-65-1, 7-amino-heptanoic acid ethyl ester hydrochloride, 7-aminoheptanoic acid ethyl ester hydrochloride, Ethyl 7-aminoheptanoate;hydrochloride, 7-amino-heptanoic acid ethyl ester, hcl, Heptanoic acid, 7-amino-, ethyl ester, hydrochloride

Molecular Formula

C₉H₂₀ClNO₂

Molecular Weight

209.71 g/mol

InChI Key

UJSRNPWHNTUQEH-UHFFFAOYSA-N

1 2D Structure

CAS 29840-65-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 7-aminoheptanoate;hydrochloride

2.1.2 InChI

InChI=1S/C9H19NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8-10;/h2-8,10H2,1H3;1H

2.1.3 InChI Key

UJSRNPWHNTUQEH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CCCCCCN.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 29840-65-1

2. 7-amino-heptanoic Acid Ethyl Ester Hydrochloride

3. 7-aminoheptanoic Acid Ethyl Ester Hydrochloride

4. Ethyl 7-aminoheptanoate;hydrochloride

5. 7-amino-heptanoic Acid Ethyl Ester, Hcl

6. Heptanoic Acid, 7-amino-, Ethyl Ester, Hydrochloride

7. Mfcd09743977

8. 7-amino-heptanoic Acid Ethyl Ester Hcl

9. Ethyl7-aminoheptanoatehydrochloride

10. Schembl3959012

11. Dtxsid60509605

12. Ethyl 7-aminoheptanoate Hcl

13. Bcp25578

14. Ethyl 7-aminoheptanoate,hydrochloride

15. 7-aminoheptanoic Acid Ethyl Ester Hcl

16. Akos008118631

17. Ac-1832

18. Sb66848

19. Ds-13954

20. Sy022730

21. Db-068167

22. Am20090397

23. Cs-0028472

24. Ft-0656951

25. En300-43301

26. 840a651

27. A820071

28. Ethyl 7-aminoheptanoate--hydrogen Chloride (1/1)

29. Heptanoic Acid, 7-amino-, Ethyl Ester,hydrochloride (1:1)

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₂₀ClNO₂
Molecular Weight	209.71 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	209.1182566 g/mol
Monoisotopic Mass	209.1182566 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	115
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2