Butalamine Hydrochloride

Synopsis, Chemistry

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Also known as: Butalamine hcl, 28875-47-0, 56974-46-0, N,n-dibutyl-n'-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylenediamine hydrochloride, Adrevil, Hemotrope

Molecular Formula

C₁₈H₂₉ClN₄O

Molecular Weight

352.9 g/mol

InChI Key

ZCEDBAQIHPGWNW-UHFFFAOYSA-N

FDA UNII

Q7URG335CL

1 2D Structure

Butalamine Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;hydrochloride

2.1.2 InChI

InChI=1S/C18H28N4O.ClH/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16;/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21);1H

2.1.3 InChI Key

ZCEDBAQIHPGWNW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCN(CCCC)CCNC1=NC(=NO1)C2=CC=CC=C2.Cl

2.2 Other Identifiers

2.2.1 UNII

Q7URG335CL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Adrevil

2. Butalamine

3. La 1221

4. Surheme

2.3.2 Depositor-Supplied Synonyms

1. Butalamine Hcl

2. 28875-47-0

3. 56974-46-0

4. N,n-dibutyl-n'-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylenediamine Hydrochloride

5. Adrevil

6. Hemotrope

7. Surheme

8. N',n'-dibutyl-n-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;hydrochloride

9. Q7urg335cl

10. N1,n1-dibutyl-n2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine Hydrochloride

11. La 1221

12. Einecs 249-279-2

13. N,n-dibutyl-n'-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2-ethanediamine Hydrochloride

14. Schembl1568664

15. Dtxsid70951510

16. Butalamine Hydrochloride [mi]

17. La-1221

18. Butalamine Hydrochloride [mart.]

19. Butalamine Hydrochloride [who-dd]

20. Q27287094

21. 5-((2-(dibutylamino)ethyl)amino)-3-phenyl-1,2,4-oxadiazole Hydrochloride

22. N-butyl-n-{2-[(3-phenyl-1,2,4-oxadiazol-5(2h)-ylidene)amino]ethyl}butan-1-amine--hydrogen Chloride (1/1)

2.4 Create Date

2006-12-27

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₉ClN₄O
Molecular Weight	352.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	352.2029893 g/mol
Monoisotopic Mass	352.2029893 g/mol
Topological Polar Surface Area	54.2 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	289
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