BAS 00157588
TL;DR: BAS 00157588 (CAS 294653-80-8) is a chemical compound with molecular formula C12H11Cl3FN3O3S and molecular weight 400.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoic acid
Also Known As: BAS 00157588, 3-[({2,2,2-trichloro-1-[(fluoroacetyl)amino]ethyl}carbamothioyl)amino]benzoic acid, 3-(3-(2,2,2-trichloro-1-(2-fluoroacetamido)ethyl)thioureido)benzoic acid, 3-[(thioxo{[2,2,2-trichloro-1-(2-fluoroacetylamino)ethyl]amino}methyl)amino]be nzoic acid, 3-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoic acid
| Molecular Formula | C12H11Cl3FN3O3S |
|---|---|
| Molecular Weight | 400.96 g/mol |
| LogP | 2.4532 |
| Topological Polar Surface Area | 90.46 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 400.95706 |
| Heavy Atoms | 23 |
| Complexity | 612.704 |
Chemical Identifiers
| CAS Number | 294653-80-8 |
|---|---|
| SMILES | C1=CC(=CC(=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CF)C(=O)O |
Product Overview
BAS 00157588 (CAS 294653-80-8), with molecular formula C12H11Cl3FN3O3S and molecular weight 400.96 g/mol. IUPAC: 3-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoic acid.
Chemical Property Profile of BAS 00157588
Property Insights of BAS 00157588
The XLogP value of 2.4532 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BAS 00157588. The TPSA of 90.46 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00157588. Following Lipinski's Rule of Five, BAS 00157588 has 4 hydrogen bond donor(s) and 3 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 BAS 00157588?
The CAS number of BAS 00157588 is 294653-80-8.
What is the molecular formula of BAS 00157588?
The molecular formula of BAS 00157588 is C12H11Cl3FN3O3S.
What is the molecular weight of BAS 00157588?
The molecular weight of BAS 00157588 is 400.96 g/mol.
Where can I buy BAS 00157588?
You can request a quote for BAS 00157588 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00157588?
Yes, KEHONG BIO provides custom synthesis services for BAS 00157588 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.