Coumarin 545
TL;DR: Coumarin 545 (CAS 85642-11-1) is a chemical compound with molecular formula C22H18N2O2S and molecular weight 374.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
Also Known As: Coumarin 545, Exciton Coumarin 545, Coumarin 6 BF, Coumarin Impurity 46, COUMARIN 545 200MG
| Molecular Formula | C22H18N2O2S |
|---|---|
| Molecular Weight | 374.11 g/mol |
| LogP | 4.7685 |
| Topological Polar Surface Area | 46.34 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 374.1089 |
| Heavy Atoms | 27 |
| Complexity | 1235.769 |
Chemical Identifiers
| CAS Number | 85642-11-1 |
|---|---|
| SMILES | C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C5=NC6=CC=CC=C6S5)CCCN3C1 |
Product Overview
Coumarin 545 (CAS 85642-11-1), with molecular formula C22H18N2O2S and molecular weight 374.11 g/mol. IUPAC: 5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
Chemical Property Profile of Coumarin 545
Property Insights of Coumarin 545
The XLogP value of 4.7685 indicates that Coumarin 545 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.34 Ų, Coumarin 545 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Coumarin 545 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 Coumarin 545?
The CAS number of Coumarin 545 is 85642-11-1.
What is the molecular formula of Coumarin 545?
The molecular formula of Coumarin 545 is C22H18N2O2S.
What is the molecular weight of Coumarin 545?
The molecular weight of Coumarin 545 is 374.11 g/mol.
Where can I buy Coumarin 545?
You can request a quote for Coumarin 545 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Coumarin 545?
Yes, KEHONG BIO provides custom synthesis services for Coumarin 545 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.