Brafouedine
TL;DR: Brafouedine (CAS 112946-90-4) is a chemical compound with molecular formula C18H22N2O2 and molecular weight 298.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(13S,14R)-14-[(1R)-1-hydroxyethyl]-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-14-ol
Also Known As: Brafouedine, KST-1A0614, (4r,5s)-4-[(1r)-1-hydroxyethyl]-6-methylidene-1,3,4,5,6,7-hexahydro-2,5-ethanoazocino[4,3-b]indol-4-ol, 2,5-Ethano-2H-azocino[4,3-b]indole-4-methanol,1,3,4,5,6,7-hexahydro-4-hydroxy-a-methyl-6-methylene-, (aR,4R,5S)- (9CI), 4-(1-Hydroxyethyl)-6-methylidene-1,3,4,5,6,7-hexahydro-2,5-ethanoazocino[4,3-b]indol-4-ol
| Molecular Formula | C18H22N2O2 |
|---|---|
| Molecular Weight | 298.17 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 59.5 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 298.16812 |
| Heavy Atoms | 22 |
| Complexity | 468.0 |
Chemical Identifiers
| CAS Number | 112946-90-4 |
|---|---|
| SMILES | C[C@H]([C@@]1(CN2CC[C@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3)O)O |
| InChIKey | DKDKOIIJKDOXLK-HNJNHCNJSA-N |
Product Overview
Brafouedine (CAS 112946-90-4), with molecular formula C18H22N2O2 and molecular weight 298.17 g/mol. IUPAC: (13S,14R)-14-[(1R)-1-hydroxyethyl]-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-14-ol.
Chemical Property Profile of Brafouedine
Property Insights of Brafouedine
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Brafouedine. With a topological polar surface area (TPSA) of 59.5 Ų, Brafouedine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Brafouedine has 3 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 Brafouedine?
The CAS number of Brafouedine is 112946-90-4.
What is the molecular formula of Brafouedine?
The molecular formula of Brafouedine is C18H22N2O2.
What is the molecular weight of Brafouedine?
The molecular weight of Brafouedine is 298.17 g/mol.
Where can I buy Brafouedine?
You can request a quote for Brafouedine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Brafouedine?
Yes, KEHONG BIO provides custom synthesis services for Brafouedine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.