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Niceritrol

CAT: 0127-BUP02620-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02620-02Size:5 mg
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CAS Number
5868-05-3
Synonyms
Perycit, Cardiolipol, Bufor
Purity
=95%
Smiles
C(COC(=O)C=1C=CC=NC1)(COC(=O)C=2C=CC=NC2)(COC(=O)C=3C=CC=NC3)COC(=O)C=4C=CC=NC4

Chemical Information

Niceritrol

Niceritrol is an organic molecular entity.

CAS Number5868-05-3
PubChem CID4476
IUPAC Name[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
Molecular FormulaC29H24N4O8
Molecular Weight556.5
XLogP2.3
Topological Polar Surface Area157
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Heavy Atom Count41
Formal Charge0
Complexity745
SMILES
C1=CC(=CN=C1)C(=O)OCC(COC(=O)C2=CN=CC=C2)(COC(=O)C3=CN=CC=C3)COC(=O)C4=CN=CC=C4
InChI
InChI=1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2
InChIKey
KUEUWHJGRZKESU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Niceritrol
CAS: 5868-05-3
CID: 4476
Formula: C29H24N4O8
MW: 556.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.5
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass556.15941374
Monoisotopic Mass556.15941374
Topological Polar Surface Area157 Ų
Heavy Atom Count41
Formal Charge0
Complexity745
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

Alternative Products

CatalogName
MBS5756245Niceritrol

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