C16H20N4O4S.ClH.1/2H2O
TL;DR: C16H20N4O4S.ClH.1/2H2O (CAS 157023-81-9) is a chemical compound with molecular formula C16H21ClN4O4S and molecular weight 400.0972 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
N,N-diethyl-2-(4,5,5-trioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-3-yl)ethanamine oxide;hydrochloride
Also Known As: C16H20N4O4S.ClH.1/2H2O, 3H-Pyridazino(4,5-b)(1,4)benzothiazin-4(10H)-one, 3-(2-(diethylamino)ethyl)-, N,5,5-trioxide,hydrochloride, hydrate (2:2:1), C16-H20-N4-O4-S.Cl-H.1/2H2-O, N,N-diethyl-2-(4,5,5-trioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-3-yl)ethanamine oxide hydrochloride, N,N-Diethyl-2-(4,5,5-trioxo-5,10-dihydro-5lambda~6~-pyridazino[4,5-b][1,4]benzothiazin-3(4H)-yl)ethan-1-amine N-oxide--hydrogen chloride (1/1)
Technical Specifications
| Molecular Formula | C16H21ClN4O4S |
| Molecular Weight | 400.0972 g/mol |
| XLogP | 1.9093 |
| Topological Polar Surface Area (TPSA) | 105.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 400.0972 Da |
| Heavy Atoms | 26 |
| Complexity | 706.0 |
| SMILES | CC[N+](CC)(CCN1C(=O)C2=C(C=N1)NC3=CC=CC=C3S2(=O)=O)[O-].Cl |
| InChIKey | HJNNWSRINTUVIJ-UHFFFAOYSA-N |
Chemical Property Profile of C16H20N4O4S.ClH.1/2H2O
Property Insights of C16H20N4O4S.ClH.1/2H2O
The XLogP value of 1.9093 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C16H20N4O4S.ClH.1/2H2O. The TPSA of 105.0 Ų falls within the moderate polarity range, balancing permeability and solubility for C16H20N4O4S.ClH.1/2H2O. Following Lipinski's Rule of Five, C16H20N4O4S.ClH.1/2H2O has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of C16H20N4O4S.ClH.1/2H2O?
The CAS number of C16H20N4O4S.ClH.1/2H2O is 157023-81-9.
What is the molecular formula of C16H20N4O4S.ClH.1/2H2O?
The molecular formula of C16H20N4O4S.ClH.1/2H2O is C16H21ClN4O4S.
What is the molecular weight of C16H20N4O4S.ClH.1/2H2O?
The molecular weight of C16H20N4O4S.ClH.1/2H2O is 400.0972 g/mol.
Where can I buy C16H20N4O4S.ClH.1/2H2O?
You can request a quote for C16H20N4O4S.ClH.1/2H2O directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for C16H20N4O4S.ClH.1/2H2O?
Yes, CoreyChem provides custom synthesis services for C16H20N4O4S.ClH.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.