丁炔二酸二甲酯
TL;DR: 丁炔二酸二甲酯 (CAS 762-42-5) is a chemical compound with molecular formula C6H6O4 and molecular weight 142.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
丁炔二酸二甲酯
dimethyl but-2-ynedioate
Also Known As: Dimethyl acetylenedicarboxylate, dimethyl but-2-ynedioate, Dimethyl butynedioate, Dimethyl 2-butynedioate, 2-Butynedioic acid, dimethyl ester
| Molecular Formula | C6H6O4 |
|---|---|
| Molecular Weight | 142.03 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 142.02661 |
| Heavy Atoms | 10 |
| Complexity | 184.0 |
Chemical Identifiers
| CAS Number | 762-42-5 |
|---|---|
| SMILES | COC(=O)C#CC(=O)OC |
| InChIKey | VHILMKFSCRWWIJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
丁炔二酸二甲酯 (CAS 762-42-5), with molecular formula C6H6O4 and molecular weight 142.03 g/mol. IUPAC: dimethyl but-2-ynedioate.
Chemical Property Profile of 丁炔二酸二甲酯
Property Insights of 丁炔二酸二甲酯
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 丁炔二酸二甲酯. With a topological polar surface area (TPSA) of 52.6 Ų, 丁炔二酸二甲酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 丁炔二酸二甲酯 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 丁炔二酸二甲酯?
The CAS number of 丁炔二酸二甲酯 is 762-42-5.
What is the molecular formula of 丁炔二酸二甲酯?
The molecular formula of 丁炔二酸二甲酯 is C6H6O4.
What is the molecular weight of 丁炔二酸二甲酯?
The molecular weight of 丁炔二酸二甲酯 is 142.03 g/mol.
Where can I buy 丁炔二酸二甲酯?
You can request a quote for 丁炔二酸二甲酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 丁炔二酸二甲酯?
Yes, KEHONG BIO provides custom synthesis services for 丁炔二酸二甲酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.