propanoic acid, 3-thiocyanato-
TL;DR: propanoic acid, 3-thiocyanato- (CAS 5961-90-0) is a chemical compound with molecular formula C30H26N2O6S and molecular weight 542.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Also Known As: propanoic acid, 3-thiocyanato-, BIM-0001260.P001, ethyl 2-(4-hydroxy-3-methoxybenzylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate, ethyl (2Z)-2-(4-hydroxy-3-methoxybenzylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate, ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
| Molecular Formula | C30H26N2O6S |
|---|---|
| Molecular Weight | 542.15 g/mol |
| LogP | 3.6584 |
| Topological Polar Surface Area | 99.35 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 542.1512 |
| Heavy Atoms | 39 |
| Complexity | 1736.9277 |
Chemical Identifiers
| CAS Number | 5961-90-0 |
|---|---|
| SMILES | CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC)C(=O)/C(=C/C4=CC(=C(C=C4)O)OC)/S2)C5=CC=CC=C5 |
Product Overview
propanoic acid, 3-thiocyanato- (CAS 5961-90-0), with molecular formula C30H26N2O6S and molecular weight 542.15 g/mol. IUPAC: ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
Chemical Property Profile of propanoic acid, 3-thiocyanato-
Property Insights of propanoic acid, 3-thiocyanato-
The XLogP value of 3.6584 indicates that propanoic acid, 3-thiocyanato- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.35 Ų falls within the moderate polarity range, balancing permeability and solubility for propanoic acid, 3-thiocyanato-. Following Lipinski's Rule of Five, propanoic acid, 3-thiocyanato- has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of propanoic acid, 3-thiocyanato-?
The CAS number of propanoic acid, 3-thiocyanato- is 5961-90-0.
What is the molecular formula of propanoic acid, 3-thiocyanato-?
The molecular formula of propanoic acid, 3-thiocyanato- is C30H26N2O6S.
What is the molecular weight of propanoic acid, 3-thiocyanato-?
The molecular weight of propanoic acid, 3-thiocyanato- is 542.15 g/mol.
Where can I buy propanoic acid, 3-thiocyanato-?
You can request a quote for propanoic acid, 3-thiocyanato- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for propanoic acid, 3-thiocyanato-?
Yes, KEHONG BIO provides custom synthesis services for propanoic acid, 3-thiocyanato- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.