2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde
TL;DR: 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde (CAS 31349-81-2) is a chemical compound with molecular formula C12H9ClN2O2S and molecular weight 280.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde
Also Known As: 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde, 2-Mercapto-5-(p-chlorobenzyl)orotic aldehyde, 4-Pyrimidinecarboxaldehyde, 5-((4-chlorophenyl)methyl)-1,2,3,6-tetrahydro-6-oxo-2-thioxo-, 4-Pyrimidinecarboxaldehyde,2,3,6-tetrahydro-6-oxo-2-thioxo-, 4-Pyrimidinecarboxaldehyde, 5-[(4-chlorophenyl)methyl]-1,2,3,6-tetrahydro-6-oxo-2-thioxo-
| Molecular Formula | C12H9ClN2O2S |
|---|---|
| Molecular Weight | 280.01 g/mol |
| LogP | 2.48919 |
| Topological Polar Surface Area | 65.72 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 280.00732 |
| Heavy Atoms | 18 |
| Complexity | 688.459 |
Chemical Identifiers
| CAS Number | 31349-81-2 |
|---|---|
| SMILES | C1=CC(=CC=C1CC2=C(NC(=S)NC2=O)C=O)Cl |
Product Overview
2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde (CAS 31349-81-2), with molecular formula C12H9ClN2O2S and molecular weight 280.01 g/mol. IUPAC: 5-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde.
Chemical Property Profile of 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde
Property Insights of 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde
The XLogP value of 2.48919 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde. The TPSA of 65.72 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde. Following Lipinski's Rule of Five, 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde has 2 hydrogen bond donor(s) and 3 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 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde?
The CAS number of 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde is 31349-81-2.
What is the molecular formula of 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde?
The molecular formula of 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde is C12H9ClN2O2S.
What is the molecular weight of 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde?
The molecular weight of 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde is 280.01 g/mol.
Where can I buy 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde?
You can request a quote for 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde?
Yes, KEHONG BIO provides custom synthesis services for 2-Mercapto-5-(4-chlorobenzyl)orotic aldehyde and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.