RefChem:118712
TL;DR: RefChem:118712 (CAS 63148-85-6) is a chemical compound with molecular formula C21H20N2O5S and molecular weight 412.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-ethyl-1,3-benzoxazol-3-ium-5-sulfonate
Also Known As: Benzoxazolium, 2-[4-(acetylphenylamino)-1,3-butadienyl]-3-ethyl-5-sulfo-, inner salt, 2-[4-(acetylphenylamino)buta-1,3-dienyl]-3-ethyl-5-sulphonatobenzoxazolium, Benzoxazolium, 2-(4-(acetylphenylamino)-1,3-butadien-1-yl)-3-ethyl-5-sulfo-, inner salt, Benzoxazolium, 2-(4-(acetylphenylamino)-1,3-butadienyl)-3-ethyl-5-sulfo-, inner salt, 2-[(3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3-ethyl-1,3-benzoxazol-3-ium-5-sulfonate
| Molecular Formula | C21H20N2O5S |
|---|---|
| Molecular Weight | 412.11 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 103.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 412.10928 |
| Heavy Atoms | 29 |
| Complexity | 711.0 |
Chemical Identifiers
| CAS Number | 63148-85-6 |
|---|---|
| SMILES | CC[N+]1=C(OC2=C1C=C(C=C2)S(=O)(=O)[O-])C=CC=CN(C3=CC=CC=C3)C(=O)C |
| InChIKey | NQNSPTOSRIHBGE-UHFFFAOYSA-N |
Product Overview
RefChem:118712 (CAS 63148-85-6), with molecular formula C21H20N2O5S and molecular weight 412.11 g/mol. IUPAC: 2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-ethyl-1,3-benzoxazol-3-ium-5-sulfonate.
Chemical Property Profile of RefChem:118712
Property Insights of RefChem:118712
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:118712. The TPSA of 103.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118712. Following Lipinski's Rule of Five, RefChem:118712 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:118712?
The CAS number of RefChem:118712 is 63148-85-6.
What is the molecular formula of RefChem:118712?
The molecular formula of RefChem:118712 is C21H20N2O5S.
What is the molecular weight of RefChem:118712?
The molecular weight of RefChem:118712 is 412.11 g/mol.
Where can I buy RefChem:118712?
You can request a quote for RefChem:118712 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118712?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118712 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.