![3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one structure](/static/products/5540/55401-69-9.webp)
3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one
TL;DR: 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one (CAS 55401-69-9) is a chemical compound with molecular formula C18H19BrN2O5 and molecular weight 422.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3-bromo-6-hydroxy-9-oxo-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-4-yl)ethyl-methylcyanamide
Also Known As: 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one, Cyanamide, [2-(1-bromo-6a,7,7a,10a,11,11a-hexahydro-4-hydroxy-6-oxo-6H-[1,3]benzodioxolo[5,6-c][1]benzopyran-2-yl)ethyl]methyl-, N-[2-(1-bromo-6a,7,7a,10a,11,11a-hexahydro-4-hydroxy-6-oxo-6h-[1,3]benzodioxolo[5,6-c][1]benzopyran-2-yl)ethyl ]-N-methylcyanamide, N-[2-(1-Bromo-6a,7,7a,10a,11,11a-hexahydro-4-hydroxy-6-oxo-6H-[1,3]benzodioxolo[5,6-c][1]benzopyran-2-yl)ethyl]-N-methylcyanamide
| Molecular Formula | C18H19BrN2O5 |
|---|---|
| Molecular Weight | 422.05 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 92.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 422.04773 |
| Heavy Atoms | 26 |
| Complexity | 610.0 |
Chemical Identifiers
| CAS Number | 55401-69-9 |
|---|---|
| SMILES | CN(CCC1=CC(=C2C(=C1Br)C3CC4C(CC3C(=O)O2)OCO4)O)C#N |
| InChIKey | ORFAVQXTIDFBQI-UHFFFAOYSA-N |
Product Overview
3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one (CAS 55401-69-9), with molecular formula C18H19BrN2O5 and molecular weight 422.05 g/mol. IUPAC: 2-(3-bromo-6-hydroxy-9-oxo-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-4-yl)ethyl-methylcyanamide.
Chemical Property Profile of 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one
Property Insights of 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one. The TPSA of 92.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one. Following Lipinski's Rule of Five, 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one has 1 hydrogen bond donor(s) and 7 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 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one?
The CAS number of 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one is 55401-69-9.
What is the molecular formula of 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one?
The molecular formula of 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one is C18H19BrN2O5.
What is the molecular weight of 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one?
The molecular weight of 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one is 422.05 g/mol.
Where can I buy 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one?
You can request a quote for 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one?
Yes, KEHONG BIO provides custom synthesis services for 3-bromo-4-{2-[cyano(methyl)amino]ethyl}-6-hydroxy-8,13,15-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-9-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.