1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one
TL;DR: 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one (CAS 74539-06-3) is a chemical compound with molecular formula C12H9N5O3 and molecular weight 271.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(4-nitrophenyl)methyl]-7H-purin-6-one
Also Known As: 1-(4-nitrobenzyl)hypoxanthine, 1-[4-Nitrobenzyl]hypoxanthine, 1-[(4-nitrophenyl)methyl]-7H-purin-6-one, 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one, 1-{4-nitrobenzyl}-1,9-dihydro-6H-purin-6-one
| Molecular Formula | C12H9N5O3 |
|---|---|
| Molecular Weight | 271.07 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 271.07053 |
| Heavy Atoms | 20 |
| Complexity | 427.0 |
Chemical Identifiers
| CAS Number | 74539-06-3 |
|---|---|
| SMILES | C1=CC(=CC=C1CN2C=NC3=C(C2=O)NC=N3)[N+](=O)[O-] |
| InChIKey | BLRIXZNYJMLUQG-UHFFFAOYSA-N |
Product Overview
1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one (CAS 74539-06-3), with molecular formula C12H9N5O3 and molecular weight 271.07 g/mol. IUPAC: 1-[(4-nitrophenyl)methyl]-7H-purin-6-one.
Chemical Property Profile of 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one
Property Insights of 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one. Following Lipinski's Rule of Five, 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one has 1 hydrogen bond donor(s) and 5 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 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one?
The CAS number of 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one is 74539-06-3.
What is the molecular formula of 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one?
The molecular formula of 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one is C12H9N5O3.
What is the molecular weight of 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one?
The molecular weight of 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one is 271.07 g/mol.
Where can I buy 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one?
You can request a quote for 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one?
Yes, KEHONG BIO provides custom synthesis services for 1-(4-Nitrobenzyl)-1,9-dihydro-6H-purin-6-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.