CAS 127785-96-0

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Chemistry

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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

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 Formula	C₁₉H₂₀N₂O₄
Molecular Weight	340.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	340.14230712 g/mol
Monoisotopic Mass	340.14230712 g/mol
Topological Polar Surface Area	113 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	372
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2