4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole
TL;DR: 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole (CAS 114772-19-9) is a chemical compound with molecular formula C11H11N3O3S and molecular weight 265.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(hydroxymethyl)-3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione
Also Known As: KHWHBHFUZBUCJW-UHFFFAOYSA, KHWHBHFUZBUCJW-UHFFFAOYSA-, 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole, 4-(hydroxymethyl)-3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione, (2-mercapto-1-(4-nitrobenzyl)-1h-imidazol-5-yl)methanol
| Molecular Formula | C11H11N3O3S |
|---|---|
| Molecular Weight | 265.05 g/mol |
| LogP | 1.99449 |
| Topological Polar Surface Area | 84.09 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 265.05212 |
| Heavy Atoms | 18 |
| Complexity | 615.2088 |
Chemical Identifiers
| CAS Number | 114772-19-9 |
|---|---|
| SMILES | C1=CC(=CC=C1CN2C(=CNC2=S)CO)[N+](=O)[O-] |
Product Overview
4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole (CAS 114772-19-9), with molecular formula C11H11N3O3S and molecular weight 265.05 g/mol. IUPAC: 4-(hydroxymethyl)-3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione.
Chemical Property Profile of 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole
Property Insights of 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole
The XLogP value of 1.99449 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole. The TPSA of 84.09 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole. Following Lipinski's Rule of Five, 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole has 2 hydrogen bond donor(s) and 4 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 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole?
The CAS number of 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole is 114772-19-9.
What is the molecular formula of 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole?
The molecular formula of 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole is C11H11N3O3S.
What is the molecular weight of 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole?
The molecular weight of 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole is 265.05 g/mol.
Where can I buy 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole?
You can request a quote for 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole?
Yes, KEHONG BIO provides custom synthesis services for 4-Hydroxymethyl-3-(4-nitro-benzyl)-2-mercapto-3H-imidazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.