RefChem:118710
TL;DR: RefChem:118710 (CAS 71130-58-0) is a chemical compound with molecular formula C22H22N2O5S and molecular weight 426.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
Also Known As: 2-[4-[phenylamino]-1,3-butadienyl]-3- benzoxazolium, Benzoxazolium, 2-[4-(acetylphenylamino)-1,3-butadienyl]-3-(3-sulfopropyl)-, inner salt, Anhydro-2-(4-acetanilido-1,3-butadienyl)-3-(3-sulfopropyl)benzoxazolium hydroxide, Benzoxazolium, 2-(4-(acetylphenylamino)-1,3-butadien-1-yl)-3-(3-sulfopropyl)-, inner salt, Benzoxazolium, 2-(4-(acetylphenylamino)-1,3-butadienyl)-3-(3-sulfopropyl)-, inner salt
| Molecular Formula | C22H22N2O5S |
|---|---|
| Molecular Weight | 426.12 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 103.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 426.12494 |
| Heavy Atoms | 30 |
| Complexity | 711.0 |
Chemical Identifiers
| CAS Number | 71130-58-0 |
|---|---|
| SMILES | CC(=O)N(C=CC=CC1=[N+](C2=CC=CC=C2O1)CCCS(=O)(=O)[O-])C3=CC=CC=C3 |
| InChIKey | LDBUAAMQOTVEFO-UHFFFAOYSA-N |
Product Overview
RefChem:118710 (CAS 71130-58-0), with molecular formula C22H22N2O5S and molecular weight 426.12 g/mol. IUPAC: 3-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.
Chemical Property Profile of RefChem:118710
Property Insights of RefChem:118710
The XLogP value of 3.0 indicates that RefChem:118710 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 103.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118710. Following Lipinski's Rule of Five, RefChem:118710 has 0 hydrogen bond donor(s) and 5 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 RefChem:118710?
The CAS number of RefChem:118710 is 71130-58-0.
What is the molecular formula of RefChem:118710?
The molecular formula of RefChem:118710 is C22H22N2O5S.
What is the molecular weight of RefChem:118710?
The molecular weight of RefChem:118710 is 426.12 g/mol.
Where can I buy RefChem:118710?
You can request a quote for RefChem:118710 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118710?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118710 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.