12A-054
TL;DR: 12A-054 (CAS 317377-35-8) is a chemical compound with molecular formula C12H15Cl2N3OS and molecular weight 319.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-chlorophenyl)methyl N-methyl-3-oxopyrazolidin-1-ium-1-carboximidothioate chloride
Also Known As: 12A-054, 1-[[(4-chlorobenzyl)sulfanyl](methylimino)methyl]-3-oxotetrahydro-1H-pyrazol-1-ium chloride, (4-chlorophenyl)methyl N-methyl-3-oxopyrazolidin-1-ium-1-carboximidothioate chloride, 1-({[(4-chlorophenyl)methyl]sulfanyl}(methylimino)methyl)-3-oxopyrazolidin-1-ium chloride, 1-[(1E)-{[(4-chlorophenyl)methyl]sulfanyl}(methylimino)methyl]pyrazolidin-3-one hydrochloride
| Molecular Formula | C12H15Cl2N3OS |
|---|---|
| Molecular Weight | 319.03 g/mol |
| LogP | -2.1172 |
| Topological Polar Surface Area | 45.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 319.03128 |
| Heavy Atoms | 19 |
| Complexity | 464.54724 |
Chemical Identifiers
| CAS Number | 317377-35-8 |
|---|---|
| SMILES | CN=C([NH+]1CCC(=O)N1)SCC2=CC=C(C=C2)Cl.[Cl-] |
Product Overview
12A-054 (CAS 317377-35-8), with molecular formula C12H15Cl2N3OS and molecular weight 319.03 g/mol. IUPAC: (4-chlorophenyl)methyl N-methyl-3-oxopyrazolidin-1-ium-1-carboximidothioate chloride.
Chemical Property Profile of 12A-054
Property Insights of 12A-054
The XLogP value of -2.1172 indicates that 12A-054 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 45.9 Ų, 12A-054 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 12A-054 has 2 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 12A-054?
The CAS number of 12A-054 is 317377-35-8.
What is the molecular formula of 12A-054?
The molecular formula of 12A-054 is C12H15Cl2N3OS.
What is the molecular weight of 12A-054?
The molecular weight of 12A-054 is 319.03 g/mol.
Where can I buy 12A-054?
You can request a quote for 12A-054 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12A-054?
Yes, KEHONG BIO provides custom synthesis services for 12A-054 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.