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Pyridoxine 3,4-Dipalmitate - 98%, high purity , CAS No.992-42-7
Basic Description
Synonyms
HY-W127730 | P1395 | D92123 | DTXSID70436357 | [3-hexadecanoyloxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl hexadecanoate | FT-0633208 | Pyridoxine 3 pound not4-Dipalmitate | Pyridoxine 3,4-Dipalmitate | CS-0185925
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Pyridoxines
Intermediate Tree Nodes
Not available
Direct Parent
Pyridoxines
Alternative Parents
Methylpyridines Fatty acid esters Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyridoxine - Fatty acid ester - Methylpyridine - Dicarboxylic acid or derivatives - Fatty acyl - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Aromatic alcohol - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by a hydroxymethyl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
504765297
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504765297
IUPAC Name
[3-hexadecanoyloxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl hexadecanoate
INCHI
InChI=1S/C40H71NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(43)45-34-37-36(33-42)32-41-35(3)40(37)46-39(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,42H,4-31,33-34H2,1-3H3
InChIKey
PDJVTEPEYIYVJW-UHFFFAOYSA-N
Smiles
CCCCCCCCCCCCCCCC(=O)OCC1=C(C(=NC=C1CO)C)OC(=O)CCCCCCCCCCCCCCC
Isomeric SMILES
CCCCCCCCCCCCCCCC(=O)OCC1=C(C(=NC=C1CO)C)OC(=O)CCCCCCCCCCCCCCC
PubChem CID
10175530
Molecular Weight
646.01
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
90℃
Molecular Weight
646.000 g/mol
XLogP3
14.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
34
Exact Mass
645.533 Da
Monoisotopic Mass
645.533 Da
Topological Polar Surface Area
85.700 Ų
Heavy Atom Count
46
Formal Charge
0
Complexity
701.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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