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Sch 40853

CAT: 0013-GTR19224292-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224292-01Size:100 mg
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Description
Sch 40853 is the pharmacologically active metabolite derived from a benzonaphthazepine antipsychotic. It serves as a key reference compound in neuroscience research, utilized in both in vitro receptor binding assays and in vivo pharmacological studies to investigate antipsychotic mechanisms.
CAS Number
129672-23-7
Field of Research
Metabolism Research, Signal Transduction
Smiles
[H][C@]12CCc3ccccc3[C@]1 ([H]) c1cc (O) c (Cl) cc1CCN2
Molecular Formula
C18H18ClNO
Molecular Weight
299.80
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Sch 40853

metabolite of SCH 39166; structure given in first source

CAS Number129672-23-7
PubChem CID3035575
IUPAC Name(6aR,13bS)-11-chloro-6,6a,7,8,9,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepin-12-ol
Molecular FormulaC18H18ClNO
Molecular Weight299.8
XLogP4
Topological Polar Surface Area32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity376
SMILES
C1CC2=CC=CC=C2[C@@H]3[C@@H]1NCCC4=CC(=C(C=C34)O)Cl
InChI
InChI=1S/C18H18ClNO/c19-15-9-12-7-8-20-16-6-5-11-3-1-2-4-13(11)18(16)14(12)10-17(15)21/h1-4,9-10,16,18,20-21H,5-8H2/t16-,18+/m1/s1
InChIKey
NVHUFRKDLSFBFZ-AEFFLSMTSA-N
Chemical Structure
2D Structure
2D structure of Sch 40853
CAS: 129672-23-7
CID: 3035575
Formula: C18H18ClNO
MW: 299.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight299.8
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass299.1076919
Monoisotopic Mass299.1076919
Topological Polar Surface Area32.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity376
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-116546Sch 40853
HY-116546S-01Sch 40853-d4

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