CAS 230615-52-8

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Also known as: 230615-52-8, 2,3,4,5-tetrahydro-1h-1,5-methano-3-benzazepine hydrochloride, 2,3,4,5-tetrahydro-1,5-methano-1h-3-benzazepine hydrochloride, 10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride, Schembl1972897, Dtxsid90945739

Molecular Formula

C₁₁H₁₄ClN

Molecular Weight

195.69 g/mol

InChI Key

WWJDLIUDQHFAGC-UHFFFAOYSA-N

1 2D Structure

CAS 230615-52-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride

2.1.2 InChI

InChI=1S/C11H13N.ClH/c1-2-4-11-9-5-8(6-12-7-9)10(11)3-1;/h1-4,8-9,12H,5-7H2;1H

2.1.3 InChI Key

WWJDLIUDQHFAGC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2CNCC1C3=CC=CC=C23.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 230615-52-8

2. 2,3,4,5-tetrahydro-1h-1,5-methano-3-benzazepine Hydrochloride

3. 2,3,4,5-tetrahydro-1,5-methano-1h-3-benzazepine Hydrochloride

4. 10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride

5. Schembl1972897

6. Dtxsid90945739

7. Cs-b0003

8. Mfcd11042279

9. Mfcd20278229

10. Akos015900744

11. Ds-3967

12. Sy041569

13. Db-013949

14. Ft-0701610

15. W-201964

16. 2,3,4,5-tetrahydro-1,5-methano-1h-3-benzazepine Hcl

17. 2,3,4,5-tetrahydro-1h-1,5-methanobenzo[d]azepinehydrochloride

18. 1,5-methano-1h-3-benzazepine,2,3,4,5-tetrahydro-, Hydrochloride

19. 10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene Hydrochloride Salt

20. 10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5-triene Hydrochloride Salt

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄ClN
Molecular Weight	195.69 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	195.0814771 g/mol
Monoisotopic Mass	195.0814771 g/mol
Topological Polar Surface Area	12 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	160
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2