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Inositol niacinate

CAT: 0957-S4987Size: 25 mgDry Ice: YesHazardous: No
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CAT#:0957-S4987Size:25 mg
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Description
Inositol Niacinate (Inositol hexanicotinate, Myo-Inositol hexanicotinate) is a formulation of niacin, which is also called vitamin B3, an essential human nutrient.
CAS Number
6556-11-2
Synonyms
Inositol hexanicotinate, Myo-Inositol hexanicotinate
Target
Vitamin
Activity
Metabolism
Molecular Formula
C42H30N6O12
Storage Conditions
2 years -80 in solvent

Chemical Information

Inositol Hexanicotinate

Inositol hexanicotinate is an inositol nicotinate. It is functionally related to a nicotinic acid.

CAS Number6556-11-2
PubChem CID3720
IUPAC Name[2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl] pyridine-3-carboxylate
Molecular FormulaC42H30N6O12
Molecular Weight810.7
XLogP3.3
Topological Polar Surface Area235
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count18
Rotatable Bond Count18
Heavy Atom Count60
Formal Charge0
Complexity1210
SMILES
C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7
InChI
InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H
InChIKey
MFZCIDXOLLEMOO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Inositol Hexanicotinate
CAS: 6556-11-2
CID: 3720
Formula: C42H30N6O12
MW: 810.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight810.7
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count18
Rotatable Bond Count18
Exact Mass810.19217041
Monoisotopic Mass810.19217041
Topological Polar Surface Area235 Ų
Heavy Atom Count60
Formal Charge0
Complexity1210
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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