RefChem:198104
TL;DR: RefChem:198104 (CAS 78994-92-0) is a chemical compound with molecular formula C15H18N2O6 and molecular weight 322.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrrolo[2,3-b]azepine-3,5-dicarboxylate
Also Known As: Diethyl 1-methyl-4,7-dioxo-1,4,5,6,7,8-hexahydropyrrolo[2,3-b]azepine-3,5-dicarboxylate, Diethyl 1-methyl-4,7-dioxo-1,4,5,6,7,8-hexahydropyrrolo(2,3-b)azepine-3,5-dicarboxylate, 3,5-Diethyl 1,4,5,6,7,8-hexahydro-1-methyl-4,7-dioxopyrrolo(2,3-b)azepine-3,5-dicarboxylate, diethyl 1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrrolo[2,3-b]azepine-3,5-dicarboxylate, diethyl 1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrrolo[2,3-b]azep
| Molecular Formula | C15H18N2O6 |
|---|---|
| Molecular Weight | 322.12 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 322.1165 |
| Heavy Atoms | 23 |
| Complexity | 520.0 |
Chemical Identifiers
| CAS Number | 78994-92-0 |
|---|---|
| SMILES | CCOC(=O)C1CC(=O)NC2=C(C1=O)C(=CN2C)C(=O)OCC |
| InChIKey | YQDRPRSGGABYTI-UHFFFAOYSA-N |
Product Overview
RefChem:198104 (CAS 78994-92-0), with molecular formula C15H18N2O6 and molecular weight 322.12 g/mol. IUPAC: diethyl 1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrrolo[2,3-b]azepine-3,5-dicarboxylate.
Chemical Property Profile of RefChem:198104
Property Insights of RefChem:198104
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:198104. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:198104. Following Lipinski's Rule of Five, RefChem:198104 has 1 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 RefChem:198104?
The CAS number of RefChem:198104 is 78994-92-0.
What is the molecular formula of RefChem:198104?
The molecular formula of RefChem:198104 is C15H18N2O6.
What is the molecular weight of RefChem:198104?
The molecular weight of RefChem:198104 is 322.12 g/mol.
Where can I buy RefChem:198104?
You can request a quote for RefChem:198104 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:198104?
Yes, KEHONG BIO provides custom synthesis services for RefChem:198104 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.