CAS 1431697-94-7

1 2D Structure

CAS 1431697-94-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

2.1.2 InChI

InChI=1S/C11H14ClN.ClH/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;/h2-3,6,8,13H,4-5,7H2,1H3;1H

2.1.3 InChI Key

ITIHHRMYZPNGRC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1CNCCC2=C1C=C(C=C2)Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1431697-94-7

2. 7-chloro-5-methyl-2,3,4,5-tetrahydro-1h-3-benzazepine;hydrochloride

3. 8-chloro-2,3,4,5-tetrahydro-1-methyl-1h-3-benzazepine Hydrochloride

4. 8-chloro-1-methyl-2,3,4,5-tetrahydro-1h-benzo[d]azepine (hydrochloride)

5. Schembl1954700

6. Bcp34511

7. Cs-m1649

8. Cs-m3407

9. Akos022186457

10. Ac-28979

11. Da-33432

12. 8-chloro-2,3,4,5-tetrahydro-1-methyl-1h-3-benzazepine Hcl

13. Rs Lorcaserin Hydrochloride;dl-lorcaserin Hcl;8-chloro-2,3,4,5-tetrahydro-1-methyl-1h-3-benzazepine Hydrochloride

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₅Cl₂N
Molecular Weight	232.15 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	231.0581549 g/mol
Monoisotopic Mass	231.0581549 g/mol
Topological Polar Surface Area	12 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	172
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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