3-methylbut-1-en-1-al
TL;DR: 3-methylbut-1-en-1-al (CAS 6901-50-4) is a chemical compound with molecular formula C20H20N2O4S and molecular weight 384.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-cyano-5-[3-(2-ethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
Also Known As: 3-methylbut-1-en-1-al, Ethyl 4-cyano-5-[3-(2-ethoxyphenyl)prop-2-enoylamino]-3-methyl-thiophene-2-carboxylate, ethyl 4-cyano-5-[3-(2-ethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate, Ethyl 4-cyano-5-[3-(2-ethoxyphenyl)prop-2-enamido]-3-methylthiophene-2-carboxylate
| Molecular Formula | C20H20N2O4S |
|---|---|
| Molecular Weight | 384.11 g/mol |
| LogP | 4.1555 |
| Topological Polar Surface Area | 88.42 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 384.11438 |
| Heavy Atoms | 27 |
| Complexity | 909.1909 |
Chemical Identifiers
| CAS Number | 6901-50-4 |
|---|---|
| SMILES | CCOC1=CC=CC=C1C=CC(=O)NC2=C(C(=C(S2)C(=O)OCC)C)C#N |
Product Overview
3-methylbut-1-en-1-al (CAS 6901-50-4), with molecular formula C20H20N2O4S and molecular weight 384.11 g/mol. IUPAC: ethyl 4-cyano-5-[3-(2-ethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate.
Chemical Property Profile of 3-methylbut-1-en-1-al
Property Insights of 3-methylbut-1-en-1-al
The XLogP value of 4.1555 indicates that 3-methylbut-1-en-1-al is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.42 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-methylbut-1-en-1-al. Following Lipinski's Rule of Five, 3-methylbut-1-en-1-al has 1 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 3-methylbut-1-en-1-al?
The CAS number of 3-methylbut-1-en-1-al is 6901-50-4.
What is the molecular formula of 3-methylbut-1-en-1-al?
The molecular formula of 3-methylbut-1-en-1-al is C20H20N2O4S.
What is the molecular weight of 3-methylbut-1-en-1-al?
The molecular weight of 3-methylbut-1-en-1-al is 384.11 g/mol.
Where can I buy 3-methylbut-1-en-1-al?
You can request a quote for 3-methylbut-1-en-1-al directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-methylbut-1-en-1-al?
Yes, KEHONG BIO provides custom synthesis services for 3-methylbut-1-en-1-al and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.