BAS 00368458
TL;DR: BAS 00368458 (CAS 21038-75-5) is a chemical compound with molecular formula C13H15N3O2S and molecular weight 277.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione
Also Known As: BAS 00368458, 4,4,6-trimethyl-1-(4-nitrophenyl)pyrimidine-2-thiol, 4,4,6-trimethyl-1-(4-nitrophenyl)-3,4-dihydropyrimidine-2(1H)-thione, 4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione, 1-(4-Nitrophenyl)-4,4,6-trimethyl-1,4-dihydropyrimidine-2(3H)-thione
| Molecular Formula | C13H15N3O2S |
|---|---|
| Molecular Weight | 277.09 g/mol |
| LogP | 2.9717 |
| Topological Polar Surface Area | 58.41 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 277.0885 |
| Heavy Atoms | 19 |
| Complexity | 563.756 |
Chemical Identifiers
| CAS Number | 21038-75-5 |
|---|---|
| SMILES | CC1=CC(NC(=S)N1C2=CC=C(C=C2)[N+](=O)[O-])(C)C |
Product Overview
BAS 00368458 (CAS 21038-75-5), with molecular formula C13H15N3O2S and molecular weight 277.09 g/mol. IUPAC: 4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione.
Chemical Property Profile of BAS 00368458
Property Insights of BAS 00368458
The XLogP value of 2.9717 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BAS 00368458. With a topological polar surface area (TPSA) of 58.41 Ų, BAS 00368458 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, BAS 00368458 has 1 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 00368458?
The CAS number of BAS 00368458 is 21038-75-5.
What is the molecular formula of BAS 00368458?
The molecular formula of BAS 00368458 is C13H15N3O2S.
What is the molecular weight of BAS 00368458?
The molecular weight of BAS 00368458 is 277.09 g/mol.
Where can I buy BAS 00368458?
You can request a quote for BAS 00368458 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00368458?
Yes, KEHONG BIO provides custom synthesis services for BAS 00368458 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.