BAS 00417417
TL;DR: BAS 00417417 (CAS 313270-89-2) is a chemical compound with molecular formula C12H12N6O3S and molecular weight 320.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
Also Known As: BAS 00417417, 4-({3-nitro-4-methylphenyl}diazenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide, 3-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
| Molecular Formula | C12H12N6O3S |
|---|---|
| Molecular Weight | 320.07 g/mol |
| LogP | 1.81722 |
| Topological Polar Surface Area | 126.55 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 320.06915 |
| Heavy Atoms | 22 |
| Complexity | 729.57184 |
Chemical Identifiers
| CAS Number | 313270-89-2 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)N=NC2C(=NN(C2=O)C(=S)N)C)[N+](=O)[O-] |
Product Overview
BAS 00417417 (CAS 313270-89-2), with molecular formula C12H12N6O3S and molecular weight 320.07 g/mol. IUPAC: 3-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide.
Chemical Property Profile of BAS 00417417
Property Insights of BAS 00417417
The XLogP value of 1.81722 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BAS 00417417. The TPSA of 126.55 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00417417. Following Lipinski's Rule of Five, BAS 00417417 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 00417417?
The CAS number of BAS 00417417 is 313270-89-2.
What is the molecular formula of BAS 00417417?
The molecular formula of BAS 00417417 is C12H12N6O3S.
What is the molecular weight of BAS 00417417?
The molecular weight of BAS 00417417 is 320.07 g/mol.
Where can I buy BAS 00417417?
You can request a quote for BAS 00417417 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00417417?
Yes, KEHONG BIO provides custom synthesis services for BAS 00417417 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.