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Buspirone EP Impurity H

CAT: 1299-RM-B161808-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B161808-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2708578-34-9
Synonyms
Bis (4- (4- (pyrimidin-2-yl) piperazin-1-yl) butyl) 2,2'- (cyclopentane-1,1-diyl) diacetate
Molecular Formula
C33H50N8O4
Molecular Weight
622.82
Target Alternative Name
Buspirone
Product Name Synonym
Bis (4- (4- (pyrimidin-2-yl) piperazin-1-yl) butyl) 2,2'- (cyclopentane-1,1-diyl) diacetate

Chemical Information

Buspirone EP Impurity H
CAS Number2708578-34-9
PubChem CID129011614
IUPAC Name4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate
Molecular FormulaC33H50N8O4
Molecular Weight622.8
XLogP3.8
Topological Polar Surface Area117
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count18
Heavy Atom Count45
Formal Charge0
Complexity799
SMILES
C1CCC(C1)(CC(=O)OCCCCN2CCN(CC2)C3=NC=CC=N3)CC(=O)OCCCCN4CCN(CC4)C5=NC=CC=N5
InChI
InChI=1S/C33H50N8O4/c42-29(44-25-5-3-15-38-17-21-40(22-18-38)31-34-11-7-12-35-31)27-33(9-1-2-10-33)28-30(43)45-26-6-4-16-39-19-23-41(24-20-39)32-36-13-8-14-37-32/h7-8,11-14H,1-6,9-10,15-28H2
InChIKey
YDYRFEJMLXXKCV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Buspirone EP Impurity H
CAS: 2708578-34-9
CID: 129011614
Formula: C33H50N8O4
MW: 622.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight622.8
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count18
Exact Mass622.39550211
Monoisotopic Mass622.39550211
Topological Polar Surface Area117 Ų
Heavy Atom Count45
Formal Charge0
Complexity799
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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