![Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate structure](/static/products/130/130231-88-8.png)
Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate
TL;DR: Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate (CAS 130231-88-8) is a chemical compound with molecular formula C10H7N7O8S and molecular weight 385.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate
Also Known As: Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate, 4-methoxycarbonylmethyl-5-picrylimino-1,2,3,4-thiatriazoline, {5-[(Z)-2,4,6-Trinitro-phenylimino]-[1,2,3,4]thiatriazol-4-yl}-acetic acid methyl ester, 4,5-Dihydro-5-(2,4,6-trinitrophenylimino)-1,2,3,4-thiatriazole-4-acetic acid methyl ester, methyl 2-{5-[(2,4,6-trinitrophenyl)imino]-4,5-dihydro-1,2,3,4-thiatriazol-4-yl}acetate
| Molecular Formula | C10H7N7O8S |
|---|---|
| Molecular Weight | 385.01 g/mol |
| LogP | 0.4696 |
| Topological Polar Surface Area | 198.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 6 |
| Exact Mass | 385.0077 |
| Heavy Atoms | 26 |
| Complexity | 944.74884 |
Chemical Identifiers
| CAS Number | 130231-88-8 |
|---|---|
| SMILES | COC(=O)CN1C(=NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])SN=N1 |
Product Overview
Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate (CAS 130231-88-8), with molecular formula C10H7N7O8S and molecular weight 385.01 g/mol. IUPAC: methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate.
Chemical Property Profile of Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate
Property Insights of Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate
The XLogP value of 0.4696 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate. The TPSA of 198.79 Ų indicates high polarity, suggesting Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate has 0 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate?
The CAS number of Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate is 130231-88-8.
What is the molecular formula of Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate?
The molecular formula of Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate is C10H7N7O8S.
What is the molecular weight of Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate?
The molecular weight of Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate is 385.01 g/mol.
Where can I buy Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate?
You can request a quote for Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-[5-(2,4,6-trinitrophenyl)iminothiatriazol-4-yl]acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.