4-Hoag
TL;DR: 4-Hoag (CAS 72686-25-0) is a chemical compound with molecular formula C21H31NO9 and molecular weight 441.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-(4-hydroxy-2-prop-2-enylphenoxy)-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylic acid
Also Known As: 4-Hoag, 4-Hydroxyalprenolol glucuronide, p-Hydroxyalprenolol glucuronide, KST-1B8134, (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-(4-hydroxy-2-prop-2-enylphenoxy)-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylic acid
| Molecular Formula | C21H31NO9 |
|---|---|
| Molecular Weight | 441.20 g/mol |
| LogP | -1.3 |
| Topological Polar Surface Area | 158.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Exact Mass | 441.1999 |
| Heavy Atoms | 31 |
| Complexity | 575.0 |
Chemical Identifiers
| CAS Number | 72686-25-0 |
|---|---|
| SMILES | CC(C)NCC(COC1=C(C=C(C=C1)O)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O |
| InChIKey | OTYUUJKEJXUHTG-ZURLMRQQSA-N |
Product Overview
4-Hoag (CAS 72686-25-0), with molecular formula C21H31NO9 and molecular weight 441.20 g/mol. IUPAC: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-(4-hydroxy-2-prop-2-enylphenoxy)-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylic acid.
Chemical Property Profile of 4-Hoag
Property Insights of 4-Hoag
The XLogP value of -1.3 indicates that 4-Hoag is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 158.0 Ų indicates high polarity, suggesting 4-Hoag may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-Hoag has 6 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Hoag?
The CAS number of 4-Hoag is 72686-25-0.
What is the molecular formula of 4-Hoag?
The molecular formula of 4-Hoag is C21H31NO9.
What is the molecular weight of 4-Hoag?
The molecular weight of 4-Hoag is 441.20 g/mol.
Where can I buy 4-Hoag?
You can request a quote for 4-Hoag directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Hoag?
Yes, KEHONG BIO provides custom synthesis services for 4-Hoag and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.