3-硝基扁桃酸
TL;DR: 3-硝基扁桃酸 (CAS 42165-79-7) is a chemical compound with molecular formula C24H27IN2S2 and molecular weight 534.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-硝基扁桃酸
3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazole iodide
Also Known As: 3-nitro-mandelic acid, 3,3'-Diethyl-5,5',9'-trimethylthiacarbocyanine iodide, Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl]-5-methyl-, iodide, 3-ethyl-2-[3-(3-ethyl-5-methyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methylbenzothiazolium iodide, Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl)-5-methyl-, iodide (1:1)
| Molecular Formula | C24H27IN2S2 |
|---|---|
| Molecular Weight | 534.07 g/mol |
| LogP | 3.70644 |
| Topological Polar Surface Area | 60.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 534.06604 |
| Heavy Atoms | 29 |
| Complexity | 565.0 |
Chemical Identifiers
| CAS Number | 42165-79-7 |
|---|---|
| SMILES | CCN1C2=C(C=CC(=C2)C)SC1=CC(=CC3=[N+](C4=C(S3)C=CC(=C4)C)CC)C.[I-] |
| InChIKey | PMTWUKYACWLILD-UHFFFAOYSA-M |
Product Overview
3-硝基扁桃酸 (CAS 42165-79-7), with molecular formula C24H27IN2S2 and molecular weight 534.07 g/mol. IUPAC: 3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazole iodide.
Chemical Property Profile of 3-硝基扁桃酸
Property Insights of 3-硝基扁桃酸
The XLogP value of 3.70644 indicates that 3-硝基扁桃酸 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 60.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-硝基扁桃酸. Following Lipinski's Rule of Five, 3-硝基扁桃酸 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 3-硝基扁桃酸?
The CAS number of 3-硝基扁桃酸 is 42165-79-7.
What is the molecular formula of 3-硝基扁桃酸?
The molecular formula of 3-硝基扁桃酸 is C24H27IN2S2.
What is the molecular weight of 3-硝基扁桃酸?
The molecular weight of 3-硝基扁桃酸 is 534.07 g/mol.
Where can I buy 3-硝基扁桃酸?
You can request a quote for 3-硝基扁桃酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-硝基扁桃酸?
Yes, KEHONG BIO provides custom synthesis services for 3-硝基扁桃酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.