RefChem:164697
TL;DR: RefChem:164697 (CAS 63870-55-3) is a chemical compound with molecular formula C28H27IN2O3S2 and molecular weight 630.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[6-methoxy-2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propanoic acid iodide
Also Known As: Piperidine,4-bromo-1,2,2,6,6-pentamethyl, Naphtho[1,2-d]thiazolium, 2-[2-[[3-(2-carboxyethyl)-6-methoxy-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-1-methyl-, iodide (1:1), Naphtho[1,2-d]thiazolium, 2-[2-[[3-(2-carboxyethyl)-6-methoxy-2(3H)-benzothiazolylidene]methyl]-1-butenyl]-1-methyl-, iodide, 2-(2-{[3-(2-Carboxyethyl)-6-methoxy-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-1-methylnaphtho[1,2-d][1,3]thiazol-1-ium iodide, 2-[2-[[3-(2-carboxyethyl)-6-methoxy-3H-benzothiazol-2-ylidene]methyl]-1-butenyl]-1-methylnaphtho[1,2-d]thiazolium iodide
| Molecular Formula | C28H27IN2O3S2 |
|---|---|
| Molecular Weight | 630.05 g/mol |
| LogP | 3.6134 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 630.0508 |
| Heavy Atoms | 36 |
| Complexity | 833.0 |
Chemical Identifiers
| CAS Number | 63870-55-3 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)C)C=C4N(C5=C(S4)C=C(C=C5)OC)CCC(=O)O.[I-] |
| InChIKey | CCNCXJODMKBCDS-UHFFFAOYSA-N |
Product Overview
RefChem:164697 (CAS 63870-55-3), with molecular formula C28H27IN2O3S2 and molecular weight 630.05 g/mol. IUPAC: 3-[6-methoxy-2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propanoic acid iodide.
Chemical Property Profile of RefChem:164697
Property Insights of RefChem:164697
The XLogP value of 3.6134 indicates that RefChem:164697 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:164697. Following Lipinski's Rule of Five, RefChem:164697 has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:164697?
The CAS number of RefChem:164697 is 63870-55-3.
What is the molecular formula of RefChem:164697?
The molecular formula of RefChem:164697 is C28H27IN2O3S2.
What is the molecular weight of RefChem:164697?
The molecular weight of RefChem:164697 is 630.05 g/mol.
Where can I buy RefChem:164697?
You can request a quote for RefChem:164697 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:164697?
Yes, KEHONG BIO provides custom synthesis services for RefChem:164697 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.