Ecopipam

CAT: 0127-BUP11564-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11564-02Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

112108-01-7

Synonyms

Sch-39166, UNII-0X748O646K, Sch 39166

Purity

=98%

Smiles

CN1[C@@]2([C@@](C=3C(=CC(Cl)=C(O)C3)CC1)(C=4C(CC2)=CC=CC4)[H])[H]

Chemical Information

Ecopipam

(6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is a benzazepine.

CAS Number	112108-01-7
PubChem CID	107930
IUPAC Name	(6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
Molecular Formula	C19H20ClNO
Molecular Weight	313.8
XLogP	4.4
Topological Polar Surface Area	23.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	22
Formal Charge	0
Complexity	403

SMILES

CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=CC=CC=C34)O)Cl

InChI

InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1

InChIKey

DMJWENQHWZZWDF-PKOBYXMFSA-N

Chemical Structure

2D Structure

CAS: 112108-01-7

CID: 107930

Formula: C19H20ClNO

MW: 313.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	313.8
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	313.1233420
Monoisotopic Mass	313.1233420
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	403
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes