Benzoyloxymethylthiamine
TL;DR: Benzoyloxymethylthiamine (CAS 18481-26-0) is a chemical compound with molecular formula C20H24N4O4S and molecular weight 416.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylmethyl benzoate
Also Known As: Benzoyloxymethylthiamine, benzoyloxymethyl-thiamine, BT 851, [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylmethyl benzoate, 3-(benzoyloxymethylthio)-4-(N(2-methyl-4-amino-5-pyrimidinomethyl)-N-formyl)amino-delta-(3)-pentenol
| Molecular Formula | C20H24N4O4S |
|---|---|
| Molecular Weight | 416.15 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 144.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Exact Mass | 416.15182 |
| Heavy Atoms | 29 |
| Complexity | 569.0 |
Chemical Identifiers
| CAS Number | 18481-26-0 |
|---|---|
| SMILES | CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SCOC(=O)C2=CC=CC=C2)C |
| InChIKey | KZZQSQPXTWSHLI-UHFFFAOYSA-N |
Product Overview
Benzoyloxymethylthiamine (CAS 18481-26-0), with molecular formula C20H24N4O4S and molecular weight 416.15 g/mol. IUPAC: [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylmethyl benzoate.
Chemical Property Profile of Benzoyloxymethylthiamine
Property Insights of Benzoyloxymethylthiamine
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoyloxymethylthiamine. The TPSA of 144.0 Ų indicates high polarity, suggesting Benzoyloxymethylthiamine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benzoyloxymethylthiamine has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzoyloxymethylthiamine?
The CAS number of Benzoyloxymethylthiamine is 18481-26-0.
What is the molecular formula of Benzoyloxymethylthiamine?
The molecular formula of Benzoyloxymethylthiamine is C20H24N4O4S.
What is the molecular weight of Benzoyloxymethylthiamine?
The molecular weight of Benzoyloxymethylthiamine is 416.15 g/mol.
Where can I buy Benzoyloxymethylthiamine?
You can request a quote for Benzoyloxymethylthiamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoyloxymethylthiamine?
Yes, KEHONG BIO provides custom synthesis services for Benzoyloxymethylthiamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.