2-(alpha-Hydroxybenzyl)thiamine chloride
TL;DR: 2-(alpha-Hydroxybenzyl)thiamine chloride (CAS 67013-64-3) is a chemical compound with molecular formula C19H30Cl2N4O5S and molecular weight 496.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;trihydrate;hydrochloride
Also Known As: 2-(alpha-Hydroxybenzyl)thiamine chloride, Sid 769096, 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium chloride hydrochloride hydrate(1:1:1:3), Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-2-(hydroxyphenylmethyl)-4-methyl-, chloride, monohydrochloride, trihydrate, (+-)-, 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride trihydrate hydrochloride
| Molecular Formula | C19H30Cl2N4O5S |
|---|---|
| Molecular Weight | 496.13 g/mol |
| LogP | -3.35886 |
| Topological Polar Surface Area | 127.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 496.1314 |
| Heavy Atoms | 31 |
| Complexity | 438.0 |
Chemical Identifiers
| CAS Number | 67013-64-3 |
|---|---|
| SMILES | CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C3=CC=CC=C3)O)CCO.O.O.O.Cl.[Cl-] |
| InChIKey | RHNQTKMBTPCWAP-UHFFFAOYSA-M |
Product Overview
2-(alpha-Hydroxybenzyl)thiamine chloride (CAS 67013-64-3), with molecular formula C19H30Cl2N4O5S and molecular weight 496.13 g/mol. IUPAC: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;trihydrate;hydrochloride.
Chemical Property Profile of 2-(alpha-Hydroxybenzyl)thiamine chloride
Property Insights of 2-(alpha-Hydroxybenzyl)thiamine chloride
The XLogP value of -3.35886 indicates that 2-(alpha-Hydroxybenzyl)thiamine chloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 127.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(alpha-Hydroxybenzyl)thiamine chloride. Following Lipinski's Rule of Five, 2-(alpha-Hydroxybenzyl)thiamine chloride has 7 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-(alpha-Hydroxybenzyl)thiamine chloride?
The CAS number of 2-(alpha-Hydroxybenzyl)thiamine chloride is 67013-64-3.
What is the molecular formula of 2-(alpha-Hydroxybenzyl)thiamine chloride?
The molecular formula of 2-(alpha-Hydroxybenzyl)thiamine chloride is C19H30Cl2N4O5S.
What is the molecular weight of 2-(alpha-Hydroxybenzyl)thiamine chloride?
The molecular weight of 2-(alpha-Hydroxybenzyl)thiamine chloride is 496.13 g/mol.
Where can I buy 2-(alpha-Hydroxybenzyl)thiamine chloride?
You can request a quote for 2-(alpha-Hydroxybenzyl)thiamine chloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(alpha-Hydroxybenzyl)thiamine chloride?
Yes, KEHONG BIO provides custom synthesis services for 2-(alpha-Hydroxybenzyl)thiamine chloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.