1,4-Butanediyl bis(cyanoacetate)
TL;DR: 1,4-Butanediyl bis(cyanoacetate) (CAS 42270-85-9) is a chemical compound with molecular formula C10H12N2O4 and molecular weight 224.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-cyanoacetyl)oxybutyl 2-cyanoacetate
Also Known As: 1,4-Butanediyl bis(cyanoacetate), NCIOpen2_003433, butane-1,4-diyl bis(cyanoacetate), 4-(2-cyanoacetyl)oxybutyl 2-cyanoacetate, Bis(cyanoacetic acid)1,4-butanediyl
| Molecular Formula | C10H12N2O4 |
|---|---|
| Molecular Weight | 224.08 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 100.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 224.07971 |
| Heavy Atoms | 16 |
| Complexity | 299.0 |
Chemical Identifiers
| CAS Number | 42270-85-9 |
|---|---|
| SMILES | C(CCOC(=O)CC#N)COC(=O)CC#N |
| InChIKey | PKRAUMGVQZMFDE-UHFFFAOYSA-N |
Product Overview
1,4-Butanediyl bis(cyanoacetate) (CAS 42270-85-9), with molecular formula C10H12N2O4 and molecular weight 224.08 g/mol. IUPAC: 4-(2-cyanoacetyl)oxybutyl 2-cyanoacetate.
Chemical Property Profile of 1,4-Butanediyl bis(cyanoacetate)
Property Insights of 1,4-Butanediyl bis(cyanoacetate)
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,4-Butanediyl bis(cyanoacetate). The TPSA of 100.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,4-Butanediyl bis(cyanoacetate). Following Lipinski's Rule of Five, 1,4-Butanediyl bis(cyanoacetate) has 0 hydrogen bond donor(s) and 6 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 1,4-Butanediyl bis(cyanoacetate)?
The CAS number of 1,4-Butanediyl bis(cyanoacetate) is 42270-85-9.
What is the molecular formula of 1,4-Butanediyl bis(cyanoacetate)?
The molecular formula of 1,4-Butanediyl bis(cyanoacetate) is C10H12N2O4.
What is the molecular weight of 1,4-Butanediyl bis(cyanoacetate)?
The molecular weight of 1,4-Butanediyl bis(cyanoacetate) is 224.08 g/mol.
Where can I buy 1,4-Butanediyl bis(cyanoacetate)?
You can request a quote for 1,4-Butanediyl bis(cyanoacetate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-Butanediyl bis(cyanoacetate)?
Yes, KEHONG BIO provides custom synthesis services for 1,4-Butanediyl bis(cyanoacetate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.