1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one
TL;DR: 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one (CAS 98590-15-9) is a chemical compound with molecular formula C9H7N5O7 and molecular weight 297.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-4,5,6-trinitrobenzimidazol-2-one
Also Known As: BAS 00141884, 1,3-dimethyl-4,5,6-trinitrobenzimidazol-2-one, 1,3-dimethyl-4,5,6-trinitro-1,3-dihydro-2H-benzimidazol-2-one, 1,3-dimethyl-4,5,6-trinitro-3-hydrobenzimidazol-2-one, 1,3-Dimethyl-4,5,6-trinitro-1,3-dihydro-benzoimidazol-2-one
| Molecular Formula | C9H7N5O7 |
|---|---|
| Molecular Weight | 297.03 g/mol |
| LogP | 0.6016 |
| Topological Polar Surface Area | 156.35 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 297.03455 |
| Heavy Atoms | 21 |
| Complexity | 876.9645 |
Chemical Identifiers
| CAS Number | 98590-15-9 |
|---|---|
| SMILES | CN1C2=CC(=C(C(=C2N(C1=O)C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] |
Product Overview
1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one (CAS 98590-15-9), with molecular formula C9H7N5O7 and molecular weight 297.03 g/mol. IUPAC: 1,3-dimethyl-4,5,6-trinitrobenzimidazol-2-one.
Chemical Property Profile of 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one
Property Insights of 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one
The XLogP value of 0.6016 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one. The TPSA of 156.35 Ų indicates high polarity, suggesting 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one has 0 hydrogen bond donor(s) and 7 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 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one?
The CAS number of 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one is 98590-15-9.
What is the molecular formula of 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one?
The molecular formula of 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one is C9H7N5O7.
What is the molecular weight of 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one?
The molecular weight of 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one is 297.03 g/mol.
Where can I buy 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one?
You can request a quote for 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dimethyl-4,5,6-trinitrobenzimidazol-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.