7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione
TL;DR: 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione (CAS 113387-45-4) is a chemical compound with molecular formula C14H12N2O3 and molecular weight 256.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-butoxy-5,8-dioxoisoquinoline-1-carbonitrile
Also Known As: 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione, 7-butoxy-5,8-dioxoisoquinoline-1-carbonitrile, 7-butoxy-5,8-dioxo-isoquinoline-1-carbonitrile, 7-butoxy-5,8-dioxo-5,8-dihydroisoquinoline-1-carbonitrile, 1-Isoquinolinecarbonitrile,7-butoxy-5,8-dihydro-5,8-dioxo-
| Molecular Formula | C14H12N2O3 |
|---|---|
| Molecular Weight | 256.08 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 80.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 256.08478 |
| Heavy Atoms | 19 |
| Complexity | 461.0 |
Chemical Identifiers
| CAS Number | 113387-45-4 |
|---|---|
| SMILES | CCCCOC1=CC(=O)C2=C(C1=O)C(=NC=C2)C#N |
| InChIKey | UOTJKEJUBMASCI-UHFFFAOYSA-N |
Product Overview
7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione (CAS 113387-45-4), with molecular formula C14H12N2O3 and molecular weight 256.08 g/mol. IUPAC: 7-butoxy-5,8-dioxoisoquinoline-1-carbonitrile.
Chemical Property Profile of 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione
Property Insights of 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione. The TPSA of 80.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione. Following Lipinski's Rule of Five, 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione has 0 hydrogen bond donor(s) and 5 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 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione?
The CAS number of 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione is 113387-45-4.
What is the molecular formula of 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione?
The molecular formula of 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione is C14H12N2O3.
What is the molecular weight of 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione?
The molecular weight of 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione is 256.08 g/mol.
Where can I buy 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione?
You can request a quote for 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione?
Yes, KEHONG BIO provides custom synthesis services for 7-Butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.