Coumarin 531
TL;DR: Coumarin 531 (CAS 72102-93-3) is a chemical compound with molecular formula C23H24N2O3S and molecular weight 408.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-(diethylamino)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylchromen-2-one
Also Known As: Coumarin 531, 7-3-4-methyl-2-benzopyrone, 7- -3- -4-methyl-2-benzopyrone, 2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(6-ethoxy-2-benzothiazolyl)-4-methyl-, 7-(Diethylamino)-3-(6-ethoxybenzothiazol-2-yl)-4-methyl-2-benzopyrone
| Molecular Formula | C23H24N2O3S |
|---|---|
| Molecular Weight | 408.15 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 79.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 408.15076 |
| Heavy Atoms | 29 |
| Complexity | 636.0 |
Chemical Identifiers
| CAS Number | 72102-93-3 |
|---|---|
| SMILES | CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C3=NC4=C(S3)C=C(C=C4)OCC)C |
| InChIKey | SONZSTYCFCLOQC-UHFFFAOYSA-N |
Product Overview
Coumarin 531 (CAS 72102-93-3), with molecular formula C23H24N2O3S and molecular weight 408.15 g/mol. IUPAC: 7-(diethylamino)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylchromen-2-one.
Chemical Property Profile of Coumarin 531
Property Insights of Coumarin 531
The XLogP value of 5.1 indicates that Coumarin 531 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 79.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Coumarin 531. Following Lipinski's Rule of Five, Coumarin 531 has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Coumarin 531?
The CAS number of Coumarin 531 is 72102-93-3.
What is the molecular formula of Coumarin 531?
The molecular formula of Coumarin 531 is C23H24N2O3S.
What is the molecular weight of Coumarin 531?
The molecular weight of Coumarin 531 is 408.15 g/mol.
Where can I buy Coumarin 531?
You can request a quote for Coumarin 531 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Coumarin 531?
Yes, KEHONG BIO provides custom synthesis services for Coumarin 531 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.