RefChem:118765
TL;DR: RefChem:118765 (CAS 31580-45-7) is a chemical compound with molecular formula C22H20ClIN2OS and molecular weight 522.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-(3-benzyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-6-chloro-3-methyl-1,3-benzoxazole iodide
Also Known As: 1-Phenyl-1-[2-amino-5-chlor-phenyl]-aethanol, (2Z)-6-chloro-3-methyl-2-[(E)-3-(4-methyl-3-phenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;iodide, 2-[(E,3Z)-3-(3-benzyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-6-chloro-3-methyl-1,3-benzoxazol-3-ium,iodide, 4-Methyl-2-(2-(6-chloro-3-methyl-2(3H)-benzoxazolinylidene)-1-propenyl)-3-phenyl thiazolinium iodide, Benzoxazolium, 2-(3-(3-benzyl-4-methyl-4-thiazolin-2-ylidene)propenyl)-6-chloro-3-methyl-, iodide
| Molecular Formula | C22H20ClIN2OS |
|---|---|
| Molecular Weight | 522.00 g/mol |
| LogP | 2.43312 |
| Topological Polar Surface Area | 44.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 522.0029 |
| Heavy Atoms | 28 |
| Complexity | 563.0 |
Chemical Identifiers
| CAS Number | 31580-45-7 |
|---|---|
| SMILES | CC1=CSC(=[N+]1CC2=CC=CC=C2)C=CC=C3N(C4=C(O3)C=C(C=C4)Cl)C.[I-] |
| InChIKey | ZWMRMEUMYOTEGN-UHFFFAOYSA-M |
Product Overview
RefChem:118765 (CAS 31580-45-7), with molecular formula C22H20ClIN2OS and molecular weight 522.00 g/mol. IUPAC: 2-[3-(3-benzyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-6-chloro-3-methyl-1,3-benzoxazole iodide.
Chemical Property Profile of RefChem:118765
Property Insights of RefChem:118765
The XLogP value of 2.43312 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:118765. With a topological polar surface area (TPSA) of 44.6 Ų, RefChem:118765 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:118765 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118765?
The CAS number of RefChem:118765 is 31580-45-7.
What is the molecular formula of RefChem:118765?
The molecular formula of RefChem:118765 is C22H20ClIN2OS.
What is the molecular weight of RefChem:118765?
The molecular weight of RefChem:118765 is 522.00 g/mol.
Where can I buy RefChem:118765?
You can request a quote for RefChem:118765 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118765?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118765 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.