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Also known as: 127785-96-0, 6-aminomethyl-6,11-dihydro-5h-dibenz[b,e]azepine (e)-2-butenedioate, (e)-but-2-enedioic acid;6,11-dihydro-5h-benzo[c][1]benzazepin-6-ylmethanamine, Schembl5367297, Schembl11256018, (6,11-dihydro-5h-dibenzo[b,e]azepin-6-yl)methanaminefumarate
Molecular Formula
C19H20N2O4
Molecular Weight
340.4  g/mol
InChI Key
IUQYGXGUFNMQGL-WLHGVMLRSA-N

CAS 127785-96-0
1 2D Structure

CAS 127785-96-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(E)-but-2-enedioic acid;6,11-dihydro-5H-benzo[c][1]benzazepin-6-ylmethanamine
2.1.2 InChI
InChI=1S/C15H16N2.C4H4O4/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)17-15;5-3(6)1-2-4(7)8/h1-8,15,17H,9-10,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
2.1.3 InChI Key
IUQYGXGUFNMQGL-WLHGVMLRSA-N
2.1.4 Canonical SMILES
C1C2=CC=CC=C2C(NC3=CC=CC=C31)CN.C(=CC(=O)O)C(=O)O
2.1.5 Isomeric SMILES
C1C2=CC=CC=C2C(NC3=CC=CC=C31)CN.C(=C/C(=O)O)\C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 127785-96-0

2. 6-aminomethyl-6,11-dihydro-5h-dibenz[b,e]azepine (e)-2-butenedioate

3. (e)-but-2-enedioic Acid;6,11-dihydro-5h-benzo[c][1]benzazepin-6-ylmethanamine

4. Schembl5367297

5. Schembl11256018

6. (6,11-dihydro-5h-dibenzo[b,e]azepin-6-yl)methanaminefumarate

7. Bcp13637

8. Mfcd11865145

9. Akos015900707

10. 5h-dibenz[b,e]azepine-6-methanamine, 6,11-dihydro-, (2e)-2-butenedioate (1:1)

11. Bs-14927

12. Cs-0155926

13. Epinastine Hydrochloride Intermediate Product

14. 785a960

15. A857230

16. 6,11-dihydro-5h-benzo[c][1]benzazepin-6-ylmethylazanium;(e)-4-hydroxy-4-oxobut-2-enoate

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 340.4 g/mol
Molecular Formula C19H20N2O4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass340.14230712 g/mol
Monoisotopic Mass340.14230712 g/mol
Topological Polar Surface Area113 Ų
Heavy Atom Count25
Formal Charge0
Complexity372
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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