BAS 00417416
TL;DR: BAS 00417416 (CAS 331457-75-1) is a chemical compound with molecular formula C11H8Cl2N6O3S and molecular weight 373.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
Also Known As: BAS 00417416, 4-({2,6-dichloro-4-nitrophenyl}diazenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide, AN-329/40196045, 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide, 1-(aminothioxomethyl)-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-2-pyra zolin-5-one
| Molecular Formula | C11H8Cl2N6O3S |
|---|---|
| Molecular Weight | 373.98 g/mol |
| LogP | 2.8156 |
| Topological Polar Surface Area | 126.55 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 373.97556 |
| Heavy Atoms | 23 |
| Complexity | 758.0205 |
Chemical Identifiers
| CAS Number | 331457-75-1 |
|---|---|
| SMILES | CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl)C(=S)N |
Product Overview
BAS 00417416 (CAS 331457-75-1), with molecular formula C11H8Cl2N6O3S and molecular weight 373.98 g/mol. IUPAC: 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.
Chemical Property Profile of BAS 00417416
Property Insights of BAS 00417416
The XLogP value of 2.8156 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BAS 00417416. The TPSA of 126.55 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00417416. Following Lipinski's Rule of Five, BAS 00417416 has 1 hydrogen bond donor(s) and 7 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 00417416?
The CAS number of BAS 00417416 is 331457-75-1.
What is the molecular formula of BAS 00417416?
The molecular formula of BAS 00417416 is C11H8Cl2N6O3S.
What is the molecular weight of BAS 00417416?
The molecular weight of BAS 00417416 is 373.98 g/mol.
Where can I buy BAS 00417416?
You can request a quote for BAS 00417416 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00417416?
Yes, KEHONG BIO provides custom synthesis services for BAS 00417416 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.