6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile
TL;DR: 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile (CAS 116387-59-8) is a chemical compound with molecular formula C18H14BrN2O2+ and molecular weight 369.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4R,13R,15R,17R)-4-bromo-15-methyl-5,14-dioxo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,8,10-pentaene-13-carbonitrile
Also Known As: 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile, 3H-Dibenz(f,ij)isoquinoline-1-carbonitrile, 6-bromo-2,7-dihydro-3-methyl-2,7-dioxo-, 3H-Naphtho(1,2,3-de)quinoline-1-carbonitrile, 6-bromo-2,7-dihydro-3-methyl-2,7-dioxo-
| Molecular Formula | C18H14BrN2O2+ |
|---|---|
| Molecular Weight | 369.02 g/mol |
| LogP | 3.07128 |
| Topological Polar Surface Area | 60.94 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 369.02386 |
| Heavy Atoms | 23 |
| Complexity | 852.7376 |
Chemical Identifiers
| CAS Number | 116387-59-8 |
|---|---|
| SMILES | C[C@@H]1C=C2[C@H]3C(=CC4=CC(=O)[C@@H](C=C24)Br)C=CC[C@]3([N+]1=O)C#N |
Product Overview
6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile (CAS 116387-59-8), with molecular formula C18H14BrN2O2+ and molecular weight 369.02 g/mol. IUPAC: (4R,13R,15R,17R)-4-bromo-15-methyl-5,14-dioxo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,8,10-pentaene-13-carbonitrile.
Chemical Property Profile of 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile
Property Insights of 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile
The XLogP value of 3.07128 indicates that 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 60.94 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile. Following Lipinski's Rule of Five, 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile 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 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile?
The CAS number of 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile is 116387-59-8.
What is the molecular formula of 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile?
The molecular formula of 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile is C18H14BrN2O2+.
What is the molecular weight of 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile?
The molecular weight of 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile is 369.02 g/mol.
Where can I buy 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile?
You can request a quote for 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.