丙酮二草酸
TL;DR: 丙酮二草酸 (CAS 5617-61-8) is a chemical compound with molecular formula C13H13NO4S and molecular weight 279.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
丙酮二草酸
ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate
Also Known As: Acetonedioxalic acid, ethyl 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate, BIM-0026131.P001, ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate, F1065-0462
| Molecular Formula | C13H13NO4S |
|---|---|
| Molecular Weight | 279.06 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 91.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 279.05652 |
| Heavy Atoms | 19 |
| Complexity | 430.0 |
Chemical Identifiers
| CAS Number | 5617-61-8 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC(=C1C)C)N2C(=O)C=CC2=O |
| InChIKey | IDOMJIOORUVCPK-UHFFFAOYSA-N |
Product Overview
丙酮二草酸 (CAS 5617-61-8), with molecular formula C13H13NO4S and molecular weight 279.06 g/mol. IUPAC: ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate.
Chemical Property Profile of 丙酮二草酸
Property Insights of 丙酮二草酸
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 丙酮二草酸. The TPSA of 91.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 丙酮二草酸. Following Lipinski's Rule of Five, 丙酮二草酸 has 0 hydrogen bond donor(s) and 5 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 丙酮二草酸?
The CAS number of 丙酮二草酸 is 5617-61-8.
What is the molecular formula of 丙酮二草酸?
The molecular formula of 丙酮二草酸 is C13H13NO4S.
What is the molecular weight of 丙酮二草酸?
The molecular weight of 丙酮二草酸 is 279.06 g/mol.
Where can I buy 丙酮二草酸?
You can request a quote for 丙酮二草酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 丙酮二草酸?
Yes, KEHONG BIO provides custom synthesis services for 丙酮二草酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.