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AP521

CAT: 0013-GTR19206791-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206791-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AP521
CAS Number
151227-08-6
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
Cl.O=C (NCc1ccc2OCOc2c1) [C@H]1Cc2c (CN1) sc1ccccc21
Molecular Formula
C20H19ClN2O3S
Molecular Weight
402.89
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

AP-521
CAS Number151227-08-6
PubChem CID9887401
IUPAC Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide;hydrochloride
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.9
Topological Polar Surface Area87.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity533
SMILES
C1[C@@H](NCC2=C1C3=CC=CC=C3S2)C(=O)NCC4=CC5=C(C=C4)OCO5.Cl
InChI
InChI=1S/C20H18N2O3S.ClH/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15;/h1-7,15,21H,8-11H2,(H,22,23);1H/t15-;/m1./s1
InChIKey
IPRJDKMLMDPMBH-XFULWGLBSA-N
Chemical Structure
2D Structure
2D structure of AP-521
CAS: 151227-08-6
CID: 9887401
Formula: C20H19ClN2O3S
MW: 402.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass402.0804913
Monoisotopic Mass402.0804913
Topological Polar Surface Area87.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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