Butyl coumarin-3-carboxylate
TL;DR: Butyl coumarin-3-carboxylate (CAS 7460-87-9) is a chemical compound with molecular formula C14H14O4 and molecular weight 246.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 2-oxochromene-3-carboxylate
Also Known As: Butyl coumarin-3-carboxylate, butyl 2-oxochromene-3-carboxylate, butyl 2-oxo-2H-chromene-3-carboxylate, 2-Oxo-2H-1-benzopyran-3-carboxylic acid butyl ester, 2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 2-OXO-, BUTYL ESTER
| Molecular Formula | C14H14O4 |
|---|---|
| Molecular Weight | 246.09 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 246.0892 |
| Heavy Atoms | 18 |
| Complexity | 359.0 |
Chemical Identifiers
| CAS Number | 7460-87-9 |
|---|---|
| SMILES | CCCCOC(=O)C1=CC2=CC=CC=C2OC1=O |
| InChIKey | DNSDRVXHFSEQRO-UHFFFAOYSA-N |
Product Overview
Butyl coumarin-3-carboxylate (CAS 7460-87-9), with molecular formula C14H14O4 and molecular weight 246.09 g/mol. IUPAC: butyl 2-oxochromene-3-carboxylate.
Chemical Property Profile of Butyl coumarin-3-carboxylate
Property Insights of Butyl coumarin-3-carboxylate
The XLogP value of 3.2 indicates that Butyl coumarin-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Butyl coumarin-3-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl coumarin-3-carboxylate 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 Butyl coumarin-3-carboxylate?
The CAS number of Butyl coumarin-3-carboxylate is 7460-87-9.
What is the molecular formula of Butyl coumarin-3-carboxylate?
The molecular formula of Butyl coumarin-3-carboxylate is C14H14O4.
What is the molecular weight of Butyl coumarin-3-carboxylate?
The molecular weight of Butyl coumarin-3-carboxylate is 246.09 g/mol.
Where can I buy Butyl coumarin-3-carboxylate?
You can request a quote for Butyl coumarin-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl coumarin-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Butyl coumarin-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.