丁炔二酸二乙酯
TL;DR: 丁炔二酸二乙酯 (CAS 762-21-0) is a chemical compound with molecular formula C8H10O4 and molecular weight 170.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
丁炔二酸二乙酯
diethyl but-2-ynedioate
Also Known As: Diethyl acetylenedicarboxylate, diethyl but-2-ynedioate, Diethyl 2-butynedioate, 1,4-diethyl but-2-ynedioate, 2-Butynedioic acid, diethyl ester
| Molecular Formula | C8H10O4 |
|---|---|
| Molecular Weight | 170.06 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 170.0579 |
| Heavy Atoms | 12 |
| Complexity | 208.0 |
Chemical Identifiers
| CAS Number | 762-21-0 |
|---|---|
| SMILES | CCOC(=O)C#CC(=O)OCC |
| InChIKey | STRNXFOUBFLVIN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
丁炔二酸二乙酯 (CAS 762-21-0), with molecular formula C8H10O4 and molecular weight 170.06 g/mol. IUPAC: diethyl but-2-ynedioate.
Chemical Property Profile of 丁炔二酸二乙酯
Property Insights of 丁炔二酸二乙酯
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 丁炔二酸二乙酯. With a topological polar surface area (TPSA) of 52.6 Ų, 丁炔二酸二乙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 丁炔二酸二乙酯 has 0 hydrogen bond donor(s) and 4 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 丁炔二酸二乙酯?
The CAS number of 丁炔二酸二乙酯 is 762-21-0.
What is the molecular formula of 丁炔二酸二乙酯?
The molecular formula of 丁炔二酸二乙酯 is C8H10O4.
What is the molecular weight of 丁炔二酸二乙酯?
The molecular weight of 丁炔二酸二乙酯 is 170.06 g/mol.
Where can I buy 丁炔二酸二乙酯?
You can request a quote for 丁炔二酸二乙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 丁炔二酸二乙酯?
Yes, KEHONG BIO provides custom synthesis services for 丁炔二酸二乙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.