dibenzoyl thiamine hydrochloride
TL;DR: dibenzoyl thiamine hydrochloride (CAS 35660-60-7) is a chemical compound with molecular formula C26H27ClN4O4S and molecular weight 526.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate;hydrochloride
Also Known As: dibenzoyl thiamine hydrochloride, Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propen-1-yl] ester, hydrochloride (1:1), N-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-N-(2-benzoylmercapto-4-benzoyloxy-1-methyl-but-1-en-t(?)-yl)-formamide, hydrochloride
| Molecular Formula | C26H27ClN4O4S |
|---|---|
| Molecular Weight | 526.14 g/mol |
| LogP | 4.79962 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Exact Mass | 526.14417 |
| Heavy Atoms | 36 |
| Complexity | 750.0 |
Chemical Identifiers
| CAS Number | 35660-60-7 |
|---|---|
| SMILES | CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C.Cl |
| InChIKey | DDEDPQYNISJXLF-UHFFFAOYSA-N |
Product Overview
dibenzoyl thiamine hydrochloride (CAS 35660-60-7), with molecular formula C26H27ClN4O4S and molecular weight 526.14 g/mol. IUPAC: [4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate;hydrochloride.
Chemical Property Profile of dibenzoyl thiamine hydrochloride
Property Insights of dibenzoyl thiamine hydrochloride
The XLogP value of 4.79962 indicates that dibenzoyl thiamine hydrochloride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 141.0 Ų indicates high polarity, suggesting dibenzoyl thiamine hydrochloride may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, dibenzoyl thiamine hydrochloride has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of dibenzoyl thiamine hydrochloride?
The CAS number of dibenzoyl thiamine hydrochloride is 35660-60-7.
What is the molecular formula of dibenzoyl thiamine hydrochloride?
The molecular formula of dibenzoyl thiamine hydrochloride is C26H27ClN4O4S.
What is the molecular weight of dibenzoyl thiamine hydrochloride?
The molecular weight of dibenzoyl thiamine hydrochloride is 526.14 g/mol.
Where can I buy dibenzoyl thiamine hydrochloride?
You can request a quote for dibenzoyl thiamine hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for dibenzoyl thiamine hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for dibenzoyl thiamine hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.