Benzocantharidin
TL;DR: Benzocantharidin (CAS 82799-13-1) is a chemical compound with molecular formula C14H12O4 and molecular weight 244.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,8S,9R,13S)-9,13-dimethyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
Also Known As: Benzocantharidin, Methylglucamine metrizoate, 4,8-Epoxynaphtho(2,3-c)furan-1,3-dione, 3a,4,9,9a-tetrahydro-3a,9a-dimethyl-, (3a-alpha,4-beta,9-beta,9a-alpha)-, RefChem:1078852, BRN 4695331
| Molecular Formula | C14H12O4 |
|---|---|
| Molecular Weight | 244.07 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 244.07356 |
| Heavy Atoms | 18 |
| Complexity | 419.0 |
Chemical Identifiers
| CAS Number | 82799-13-1 |
|---|---|
| SMILES | C[C@@]12[C@H]3C4=CC=CC=C4[C@@H]([C@@]1(C(=O)OC2=O)C)O3 |
| InChIKey | FJDBOPOHCNHIFM-DHPDLVEQSA-N |
Product Overview
Benzocantharidin (CAS 82799-13-1), with molecular formula C14H12O4 and molecular weight 244.07 g/mol. IUPAC: (1R,8S,9R,13S)-9,13-dimethyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.
Chemical Property Profile of Benzocantharidin
Property Insights of Benzocantharidin
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzocantharidin. With a topological polar surface area (TPSA) of 52.6 Ų, Benzocantharidin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzocantharidin has 0 hydrogen bond donor(s) and 4 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 Benzocantharidin?
The CAS number of Benzocantharidin is 82799-13-1.
What is the molecular formula of Benzocantharidin?
The molecular formula of Benzocantharidin is C14H12O4.
What is the molecular weight of Benzocantharidin?
The molecular weight of Benzocantharidin is 244.07 g/mol.
Where can I buy Benzocantharidin?
You can request a quote for Benzocantharidin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzocantharidin?
Yes, KEHONG BIO provides custom synthesis services for Benzocantharidin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.