1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea
TL;DR: 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea (CAS 46746-43-4) is a chemical compound with molecular formula C12H21N3O and molecular weight 223.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,1,3-trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea
Also Known As: U-77053, 1,1,3-trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea, 1,1,3-Trimethyl-3-[4-(1-pyrrolidinyl)-2-butynyl]urea, 1,3,3-trimethyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea, Urea, N,N,N'-trimethyl-N'-[4-(1-pyrrolidinyl)-2-butyn-1-yl]-
| Molecular Formula | C12H21N3O |
|---|---|
| Molecular Weight | 223.17 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 26.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 223.16846 |
| Heavy Atoms | 16 |
| Complexity | 294.0 |
Chemical Identifiers
| CAS Number | 46746-43-4 |
|---|---|
| SMILES | CN(C)C(=O)N(C)CC#CCN1CCCC1 |
| InChIKey | ZQYSCKVTZKCRBP-UHFFFAOYSA-N |
Product Overview
1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea (CAS 46746-43-4), with molecular formula C12H21N3O and molecular weight 223.17 g/mol. IUPAC: 1,1,3-trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea.
Chemical Property Profile of 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea
Property Insights of 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea. With a topological polar surface area (TPSA) of 26.8 Ų, 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea has 0 hydrogen bond donor(s) and 2 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 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
The CAS number of 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea is 46746-43-4.
What is the molecular formula of 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
The molecular formula of 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea is C12H21N3O.
What is the molecular weight of 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
The molecular weight of 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea is 223.17 g/mol.
Where can I buy 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
You can request a quote for 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea?
Yes, KEHONG BIO provides custom synthesis services for 1,1,3-Trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.