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BT-Sch

CAT: 0013-GTR19195280-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195280-03Size:100 mg
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Description
BT-Sch
CAS Number
154540-50-8
Field of Research
Signal Transduction
Smiles
FC1=CC=C (C=C1) CSC2=CC=C (C=C2) C3C4=CC (O) =C (Cl) C=C4CCN (C) C3
Molecular Formula
C24H23ClFNOS
Molecular Weight
427.96
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-Chloro-8-hydroxy-1-(4'-(4-fluorobenzyl)thiophenyl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

structure given in first source; a dopamine D1 and D2 receptor-based imaging agent

CAS Number154540-50-8
PubChem CID197653
IUPAC Name8-chloro-5-[4-[(4-fluorophenyl)methylsulfanyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
Molecular FormulaC24H23ClFNOS
Molecular Weight428.0
XLogP6.1
Topological Polar Surface Area48.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity509
SMILES
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=C(C=C3)SCC4=CC=C(C=C4)F)O)Cl
InChI
InChI=1S/C24H23ClFNOS/c1-27-11-10-18-12-23(25)24(28)13-21(18)22(14-27)17-4-8-20(9-5-17)29-15-16-2-6-19(26)7-3-16/h2-9,12-13,22,28H,10-11,14-15H2,1H3
InChIKey
IZYJWVAIDPHRFD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Chloro-8-hydroxy-1-(4'-(4-fluorobenzyl)thiophenyl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CAS: 154540-50-8
CID: 197653
Formula: C24H23ClFNOS
MW: 428.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.0
XLogP36.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass427.1172914
Monoisotopic Mass427.1172914
Topological Polar Surface Area48.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity509
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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