BAS 00598886
TL;DR: BAS 00598886 (CAS 217787-99-0) is a chemical compound with molecular formula C17H13ClN4O2S and molecular weight 372.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
Also Known As: BAS 00598886, (4Z)-4-[(2-chloro-4-nitroanilino)methylidene]-5-methyl-2-phenylpyrazole-3-thione, 4-[(2-chloro-4-nitroanilino)methylidene]-5-methyl-2-phenylpyrazole-3-thione, 4-{[(2-chloro-4-nitrophenyl)amino]methylene}-3-methyl-1-phenyl-1,2-diazoline-5 -thione, (4Z)-4-{[(2-chloro-4-nitrophenyl)amino]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazole-3-thione
| Molecular Formula | C17H13ClN4O2S |
|---|---|
| Molecular Weight | 372.04 g/mol |
| LogP | 5.15551 |
| Topological Polar Surface Area | 76.22 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 372.04477 |
| Heavy Atoms | 25 |
| Complexity | 1024.8723 |
Chemical Identifiers
| CAS Number | 217787-99-0 |
|---|---|
| SMILES | CC1=C(C(=S)N(N1)C2=CC=CC=C2)C=NC3=C(C=C(C=C3)[N+](=O)[O-])Cl |
Product Overview
BAS 00598886 (CAS 217787-99-0), with molecular formula C17H13ClN4O2S and molecular weight 372.04 g/mol. IUPAC: 4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione.
Chemical Property Profile of BAS 00598886
Property Insights of BAS 00598886
The XLogP value of 5.15551 indicates that BAS 00598886 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 76.22 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00598886. Following Lipinski's Rule of Five, BAS 00598886 has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BAS 00598886?
The CAS number of BAS 00598886 is 217787-99-0.
What is the molecular formula of BAS 00598886?
The molecular formula of BAS 00598886 is C17H13ClN4O2S.
What is the molecular weight of BAS 00598886?
The molecular weight of BAS 00598886 is 372.04 g/mol.
Where can I buy BAS 00598886?
You can request a quote for BAS 00598886 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00598886?
Yes, KEHONG BIO provides custom synthesis services for BAS 00598886 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.