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Perospirone hydrochloride

CAT: 0127-BUP10258-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10258-01Size:25 mg
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CAS Number
129273-38-7
Synonyms
Perospirone HCl, SM-9018 hydrochloride
Purity
=98%
Smiles
Cl.O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1

Chemical Information

SM 9018
CAS Number129273-38-7
PubChem CID115367
IUPAC Name(3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
Molecular FormulaC23H31ClN4O2S
Molecular Weight463.0
Topological Polar Surface Area85
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity615
SMILES
C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54.Cl
InChI
InChI=1S/C23H30N4O2S.ClH/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21;/h3-4,9-10,17-18H,1-2,5-8,11-16H2;1H/t17-,18+;
InChIKey
HIZFAPMOZFYELI-GNXQHMNLSA-N
Chemical Structure
2D Structure
2D structure of SM 9018
CAS: 129273-38-7
CID: 115367
Formula: C23H31ClN4O2S
MW: 463.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass462.1856251
Monoisotopic Mass462.1856251
Topological Polar Surface Area85 Ų
Heavy Atom Count31
Formal Charge0
Complexity615
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
C6489-25Perospirone hydrochloride
HY-B0731-01Perospirone (hydrochloride)
TMIH-0427-01Perospirone hydrochloride-d8
HY-B0731RPerospirone (hydrochloride) (Standard)
P3349-25-01Perospirone Hydrochloride Hydrate
sc-219584Perospirone Hydrochloride Trihydrate
TRC-P288901-250MGPerospirone-d8 Hydrochloride Hydrate
MBS6054148-01Perospirone Hydrochloride (SM-9018, Lullan)
286746-01Perospirone Hydrochloride Hydrate discontinued. See P3349-25
BA5009-10Perospirone

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