1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester
TL;DR: 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester (CAS 71700-31-7) is a chemical compound with molecular formula C16H20N4O4 and molecular weight 332.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 3-phenyl-6,7,8,8a-tetrahydro-5H-1,2,3,4-benzotetrazine-1,2-dicarboxylate
Also Known As: 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester, dimethyl 3-phenyl-6,7,8,8a-tetrahydro-5H-1,2,3,4-benzotetraz, dimethyl 3-phenyl-6,7,8,8a-tetrahydro-5H-1,2,3,4-benzotetrazine-1,2-dicarboxylate
| Molecular Formula | C16H20N4O4 |
|---|---|
| Molecular Weight | 332.15 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 74.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 332.14847 |
| Heavy Atoms | 24 |
| Complexity | 518.0 |
Chemical Identifiers
| CAS Number | 71700-31-7 |
|---|---|
| SMILES | COC(=O)N1C2CCCCC2=NN(N1C(=O)OC)C3=CC=CC=C3 |
| InChIKey | CCHUVLCKUCBTMV-UHFFFAOYSA-N |
Product Overview
1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester (CAS 71700-31-7), with molecular formula C16H20N4O4 and molecular weight 332.15 g/mol. IUPAC: dimethyl 3-phenyl-6,7,8,8a-tetrahydro-5H-1,2,3,4-benzotetrazine-1,2-dicarboxylate.
Chemical Property Profile of 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester
Property Insights of 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester. The TPSA of 74.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester. Following Lipinski's Rule of Five, 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester has 0 hydrogen bond donor(s) and 6 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 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester?
The CAS number of 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester is 71700-31-7.
What is the molecular formula of 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester?
The molecular formula of 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester is C16H20N4O4.
What is the molecular weight of 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester?
The molecular weight of 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester is 332.15 g/mol.
Where can I buy 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester?
You can request a quote for 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.