Oxobencyclane
TL;DR: Oxobencyclane (CAS 79408-85-8) is a chemical compound with molecular formula C19H29NO2 and molecular weight 303.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-one
Also Known As: Oxobencyclane, Cycloheptanone, 4-(3-(dimethylamino)propoxy)-4-(phenylmethyl)-, 4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-one, 1-Benzyl-1-(3(N,N)-dimethylaminopropoxy)-4-oxocycloheptane, RefChem:168965
| Molecular Formula | C19H29NO2 |
|---|---|
| Molecular Weight | 303.22 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 303.21982 |
| Heavy Atoms | 22 |
| Complexity | 336.0 |
Chemical Identifiers
| CAS Number | 79408-85-8 |
|---|---|
| SMILES | CN(C)CCCOC1(CCCC(=O)CC1)CC2=CC=CC=C2 |
| InChIKey | GULWWHMBPCPATF-UHFFFAOYSA-N |
Product Overview
Oxobencyclane (CAS 79408-85-8), with molecular formula C19H29NO2 and molecular weight 303.22 g/mol. IUPAC: 4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-one.
Chemical Property Profile of Oxobencyclane
Property Insights of Oxobencyclane
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Oxobencyclane. With a topological polar surface area (TPSA) of 29.5 Ų, Oxobencyclane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Oxobencyclane 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 Oxobencyclane?
The CAS number of Oxobencyclane is 79408-85-8.
What is the molecular formula of Oxobencyclane?
The molecular formula of Oxobencyclane is C19H29NO2.
What is the molecular weight of Oxobencyclane?
The molecular weight of Oxobencyclane is 303.22 g/mol.
Where can I buy Oxobencyclane?
You can request a quote for Oxobencyclane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Oxobencyclane?
Yes, KEHONG BIO provides custom synthesis services for Oxobencyclane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.