2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
TL;DR: 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CAS 34580-52-4) is a chemical compound with molecular formula C13H19NO4 and molecular weight 253.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Also Known As: 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate, 2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
| Molecular Formula | C13H19NO4 |
|---|---|
| Molecular Weight | 253.13 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 68.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 253.13141 |
| Heavy Atoms | 18 |
| Complexity | 305.0 |
Chemical Identifiers
| CAS Number | 34580-52-4 |
|---|---|
| SMILES | CCCCOC(=O)C1=C(C(=C(N1)C)C(=O)OC)C |
| InChIKey | OHNHXZXSADNGAV-UHFFFAOYSA-N |
Product Overview
2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CAS 34580-52-4), with molecular formula C13H19NO4 and molecular weight 253.13 g/mol. IUPAC: 2-O-butyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
Chemical Property Profile of 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Property Insights of 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate. The TPSA of 68.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate. Following Lipinski's Rule of Five, 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has 1 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 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The CAS number of 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is 34580-52-4.
What is the molecular formula of 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The molecular formula of 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is C13H19NO4.
What is the molecular weight of 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The molecular weight of 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is 253.13 g/mol.
Where can I buy 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
You can request a quote for 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
Yes, KEHONG BIO provides custom synthesis services for 2-butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.