methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate
TL;DR: methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate (CAS 80311-70-2) is a chemical compound with molecular formula C14H17NO2 and molecular weight 231.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate
Also Known As: methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate
| Molecular Formula | C14H17NO2 |
|---|---|
| Molecular Weight | 231.13 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 38.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 231.12593 |
| Heavy Atoms | 17 |
| Complexity | 293.0 |
Chemical Identifiers
| CAS Number | 80311-70-2 |
|---|---|
| SMILES | COC(=O)C1CC=C(CNC1)C2=CC=CC=C2 |
| InChIKey | YRLWFEZZLLAXJM-UHFFFAOYSA-N |
Product Overview
methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate (CAS 80311-70-2), with molecular formula C14H17NO2 and molecular weight 231.13 g/mol. IUPAC: methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate.
Chemical Property Profile of methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate
Property Insights of methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate. With a topological polar surface area (TPSA) of 38.3 Ų, methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate has 1 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 methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate?
The CAS number of methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate is 80311-70-2.
What is the molecular formula of methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate?
The molecular formula of methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate is C14H17NO2.
What is the molecular weight of methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate?
The molecular weight of methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate is 231.13 g/mol.
Where can I buy methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate?
You can request a quote for methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 6-phenyl-2,3,4,7-tetrahydro-1H-azepine-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.