12A-072
TL;DR: 12A-072 (CAS 317377-40-5) is a chemical compound with molecular formula C13H18ClN3OS and molecular weight 299.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-methylphenyl)methyl N-methyl-3-oxopyrazolidin-1-ium-1-carboximidothioate chloride
Also Known As: 12A-072, 1-[[(4-methylbenzyl)sulfanyl](methylimino)methyl]-3-oxotetrahydro-1H-pyrazol-1-ium chloride, (4-methylphenyl)methyl N-methyl-3-oxopyrazolidin-1-ium-1-carboximidothioate;chloride, (4-methylphenyl)methyl N-methyl-3-oxopyrazolidin-1-ium-1-carboximidothioate chloride, 1-[(1Z)-(methylimino)({[(4-methylphenyl)methyl]sulfanyl})methyl]pyrazolidin-3-one hydrochloride
| Molecular Formula | C13H18ClN3OS |
|---|---|
| Molecular Weight | 299.09 g/mol |
| LogP | -2.46218 |
| Topological Polar Surface Area | 45.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 299.0859 |
| Heavy Atoms | 19 |
| Complexity | 461.46106 |
Chemical Identifiers
| CAS Number | 317377-40-5 |
|---|---|
| SMILES | CC1=CC=C(C=C1)CSC(=NC)[NH+]2CCC(=O)N2.[Cl-] |
Product Overview
12A-072 (CAS 317377-40-5), with molecular formula C13H18ClN3OS and molecular weight 299.09 g/mol. IUPAC: (4-methylphenyl)methyl N-methyl-3-oxopyrazolidin-1-ium-1-carboximidothioate chloride.
Chemical Property Profile of 12A-072
Property Insights of 12A-072
The XLogP value of -2.46218 indicates that 12A-072 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-072 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 12A-072 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-072?
The CAS number of 12A-072 is 317377-40-5.
What is the molecular formula of 12A-072?
The molecular formula of 12A-072 is C13H18ClN3OS.
What is the molecular weight of 12A-072?
The molecular weight of 12A-072 is 299.09 g/mol.
Where can I buy 12A-072?
You can request a quote for 12A-072 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12A-072?
Yes, KEHONG BIO provides custom synthesis services for 12A-072 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.