ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate
TL;DR: ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate (CAS 1839-50-5) is a chemical compound with molecular formula C17H21NO2 and molecular weight 271.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate
Also Known As: ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate, ethyl 1,3-dimethyl-4-phenyl-4,7-dihydro-1H-azepine-4-carboxylate, HEXAHYDRO-1,3-DIMETHYL-4-PHENYLAZEPINE-4-CARBOXYLIC ACID, ETHYL ESTER HYDROCHLOR, 1H-Azepine-4-carboxylic acid, hexahydro-1,3-dimethyl-4-phenyl-, ethyl ester, hydrochloride, (.+.)-
| Molecular Formula | C17H21NO2 |
|---|---|
| Molecular Weight | 271.16 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 271.15723 |
| Heavy Atoms | 20 |
| Complexity | 407.0 |
Chemical Identifiers
| CAS Number | 1839-50-5 |
|---|---|
| SMILES | CCOC(=O)C1(C=CCN(C=C1C)C)C2=CC=CC=C2 |
| InChIKey | SXASSXGKRGYJMM-UHFFFAOYSA-N |
Product Overview
ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate (CAS 1839-50-5), with molecular formula C17H21NO2 and molecular weight 271.16 g/mol. IUPAC: ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate.
Chemical Property Profile of ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate
Property Insights of ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate. With a topological polar surface area (TPSA) of 29.5 Ų, ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate has 0 hydrogen bond donor(s) and 3 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 ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate?
The CAS number of ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate is 1839-50-5.
What is the molecular formula of ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate?
The molecular formula of ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate is C17H21NO2.
What is the molecular weight of ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate?
The molecular weight of ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate is 271.16 g/mol.
Where can I buy ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate?
You can request a quote for ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 1,6-dimethyl-5-phenyl-2H-azepine-5-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.