3-甲基-1-戊炔-3-基脲基甲酸酯
TL;DR: 3-甲基-1-戊炔-3-基脲基甲酸酯 (CAS 77967-00-1) is a chemical compound with molecular formula C8H12N2O3 and molecular weight 184.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-甲基-1-戊炔-3-基脲基甲酸酯
3-methylpent-1-yn-3-yl N-carbamoylcarbamate
Also Known As: 1-Pentyn-3-ol, 3-methyl-, allophanate, 3-Methyl-pentin-1-allophanat-(3), 3-Methyl-pentin-1-allophanat-(3) [German], 3-methylpent-1-yn-3-yl N-carbamoylcarbamate, 4-03-00-00134 (Beilstein Handbook Reference)
| Molecular Formula | C8H12N2O3 |
|---|---|
| Molecular Weight | 184.08 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 81.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 184.0848 |
| Heavy Atoms | 13 |
| Complexity | 266.0 |
Chemical Identifiers
| CAS Number | 77967-00-1 |
|---|---|
| SMILES | CCC(C)(C#C)OC(=O)NC(=O)N |
| InChIKey | STYRAZKNETZDFP-UHFFFAOYSA-N |
Product Overview
3-甲基-1-戊炔-3-基脲基甲酸酯 (CAS 77967-00-1), with molecular formula C8H12N2O3 and molecular weight 184.08 g/mol. IUPAC: 3-methylpent-1-yn-3-yl N-carbamoylcarbamate.
Chemical Property Profile of 3-甲基-1-戊炔-3-基脲基甲酸酯
Property Insights of 3-甲基-1-戊炔-3-基脲基甲酸酯
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-甲基-1-戊炔-3-基脲基甲酸酯. The TPSA of 81.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-甲基-1-戊炔-3-基脲基甲酸酯. Following Lipinski's Rule of Five, 3-甲基-1-戊炔-3-基脲基甲酸酯 has 2 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 3-甲基-1-戊炔-3-基脲基甲酸酯?
The CAS number of 3-甲基-1-戊炔-3-基脲基甲酸酯 is 77967-00-1.
What is the molecular formula of 3-甲基-1-戊炔-3-基脲基甲酸酯?
The molecular formula of 3-甲基-1-戊炔-3-基脲基甲酸酯 is C8H12N2O3.
What is the molecular weight of 3-甲基-1-戊炔-3-基脲基甲酸酯?
The molecular weight of 3-甲基-1-戊炔-3-基脲基甲酸酯 is 184.08 g/mol.
Where can I buy 3-甲基-1-戊炔-3-基脲基甲酸酯?
You can request a quote for 3-甲基-1-戊炔-3-基脲基甲酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-甲基-1-戊炔-3-基脲基甲酸酯?
Yes, KEHONG BIO provides custom synthesis services for 3-甲基-1-戊炔-3-基脲基甲酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.