Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester
TL;DR: Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester (CAS 125629-06-3) is a chemical compound with molecular formula C14H17NO7 and molecular weight 311.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hexyl 2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoacetate
Also Known As: Hexyl 3,4-dihydroxy-5-nitro-alpha-oxobenzeneacetate, Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester, hexyl 3,4-dihydroxy-5-nitrophenylglyoxylate, n-hexyl 3,4-dihydroxy-5-nitrophenylglyoxylate, hexyl 2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoacetate
| Molecular Formula | C14H17NO7 |
|---|---|
| Molecular Weight | 311.10 g/mol |
| LogP | 2.3122 |
| Topological Polar Surface Area | 126.97 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 311.1005 |
| Heavy Atoms | 22 |
| Complexity | 582.79926 |
Chemical Identifiers
| CAS Number | 125629-06-3 |
|---|---|
| SMILES | CCCCCCOC(=O)C(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-] |
Product Overview
Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester (CAS 125629-06-3), with molecular formula C14H17NO7 and molecular weight 311.10 g/mol. IUPAC: hexyl 2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoacetate.
Chemical Property Profile of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester
Property Insights of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester
The XLogP value of 2.3122 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester. The TPSA of 126.97 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester. Following Lipinski's Rule of Five, Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester has 2 hydrogen bond donor(s) and 7 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 Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester?
The CAS number of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester is 125629-06-3.
What is the molecular formula of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester?
The molecular formula of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester is C14H17NO7.
What is the molecular weight of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester?
The molecular weight of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester is 311.10 g/mol.
Where can I buy Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester?
You can request a quote for Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.