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Desmethyl Cariprazine

CAT: 0572-TRC-D291368-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D291368-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
839712-15-1
Synonyms
N-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N'-methyl Urea
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
ClC1=C(N2CCN(CC[C@@H]3CC[C@@H](NC(NC)=O)CC3)CC2)C=CC=C1Cl
Molecular Formula
C20H30Cl2N4O
Molecular Weight
413.38
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Desmethyl cariprazine
CAS Number839712-15-1
PubChem CID11338928
IUPAC Name1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methylurea
Molecular FormulaC20H30Cl2N4O
Molecular Weight413.4
XLogP4.1
Topological Polar Surface Area47.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity465
SMILES
CNC(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C20H30Cl2N4O/c1-23-20(27)24-16-7-5-15(6-8-16)9-10-25-11-13-26(14-12-25)18-4-2-3-17(21)19(18)22/h2-4,15-16H,5-14H2,1H3,(H2,23,24,27)
InChIKey
WMQLLTKSISGWHQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Desmethyl cariprazine
CAS: 839712-15-1
CID: 11338928
Formula: C20H30Cl2N4O
MW: 413.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.4
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass412.1796670
Monoisotopic Mass412.1796670
Topological Polar Surface Area47.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity465
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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