![methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate structure](/static/products/7864/78649-98-6.webp)
methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate
TL;DR: methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate (CAS 78649-98-6) is a chemical compound with molecular formula C12H9N5O6S2 and molecular weight 383.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate
Also Known As: methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate, Methyl (3Z)-5-amino-3-(nitro((E)-(4-nitrophenyl)diazenyl)methylene)-3H-1,2-dithiole-4-carboxylate, Methyl (3Z)-5-amino-3-{nitro[(E)-(4-nitrophenyl)diazenyl]methylene}-3H-1,2-dithiole-4-carboxylate
| Molecular Formula | C12H9N5O6S2 |
|---|---|
| Molecular Weight | 383.00 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 217.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 5 |
| Exact Mass | 382.99942 |
| Heavy Atoms | 25 |
| Complexity | 660.0 |
Chemical Identifiers
| CAS Number | 78649-98-6 |
|---|---|
| SMILES | COC(=O)C1=C(SSC1=N)C(=NNC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | OHKHHACZSNZHCJ-UHFFFAOYSA-N |
Product Overview
methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate (CAS 78649-98-6), with molecular formula C12H9N5O6S2 and molecular weight 383.00 g/mol. IUPAC: methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate.
Chemical Property Profile of methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate
Property Insights of methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate
The XLogP value of 3.2 indicates that methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 217.0 Ų indicates high polarity, suggesting methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate has 2 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate?
The CAS number of methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate is 78649-98-6.
What is the molecular formula of methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate?
The molecular formula of methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate is C12H9N5O6S2.
What is the molecular weight of methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate?
The molecular weight of methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate is 383.00 g/mol.
Where can I buy methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate?
You can request a quote for methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 3-imino-5-[C-nitro-N-(4-nitroanilino)carbonimidoyl]dithiole-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.