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Haloperidol Nonanoate

CAT: 0572-TRC-H103740-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H103740-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2512216-30-5
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
O=C(CCCN1CCC(C2=CC=C(C=C2)Cl)(CC1)OC(CCCCCCCC)=O)C3=CC=C(C=C3)F
Molecular Formula
C30H39ClFNO3
Molecular Weight
516.09
InChI
InChI=1S/C30H39ClFNO3/c1-2-3-4-5-6-7-10-29(35)36-30(25-13-15-26(31)16-14-25)19-22-33(23-20-30)21-8-9-28(34)24-11-17-27(32)18-12-24/h11-18H,2-10,19-23H2,1H3
Additionnal Information
IUPAC name: 4-(4-chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)piperidin-4-yl nonanoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Haloperidol Nonanoate
CAS Number2512216-30-5
PubChem CID76964271
IUPAC Name[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] nonanoate
Molecular FormulaC30H39ClFNO3
Molecular Weight516.1
XLogP7.3
Topological Polar Surface Area46.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count15
Heavy Atom Count36
Formal Charge0
Complexity651
SMILES
CCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C30H39ClFNO3/c1-2-3-4-5-6-7-10-29(35)36-30(25-13-15-26(31)16-14-25)19-22-33(23-20-30)21-8-9-28(34)24-11-17-27(32)18-12-24/h11-18H,2-10,19-23H2,1H3
InChIKey
WZJVUPSVEMDHKU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Haloperidol Nonanoate
CAS: 2512216-30-5
CID: 76964271
Formula: C30H39ClFNO3
MW: 516.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.1
XLogP37.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count15
Exact Mass515.2602500
Monoisotopic Mass515.2602500
Topological Polar Surface Area46.6 Ų
Heavy Atom Count36
Formal Charge0
Complexity651
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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