Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester
TL;DR: Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester (CAS 125629-05-2) is a chemical compound with molecular formula C12H13NO7 and molecular weight 283.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoacetate
Also Known As: Butyl 3,4-dihydroxy-5-nitro-alpha-oxobenzeneacetate, Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester, butyl 2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoacetate, ethyl 3,4-dihydroxy-5-nitrophenylglyoxylate, Butyl (3,4-dihydroxy-5-nitrophenyl)(oxo)acetate
| Molecular Formula | C12H13NO7 |
|---|---|
| Molecular Weight | 283.07 g/mol |
| LogP | 1.532 |
| Topological Polar Surface Area | 126.97 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 283.0692 |
| Heavy Atoms | 20 |
| Complexity | 552.982 |
Chemical Identifiers
| CAS Number | 125629-05-2 |
|---|---|
| SMILES | CCCCOC(=O)C(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-] |
Product Overview
Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester (CAS 125629-05-2), with molecular formula C12H13NO7 and molecular weight 283.07 g/mol. IUPAC: butyl 2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoacetate.
Chemical Property Profile of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester
Property Insights of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester
The XLogP value of 1.532 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl 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-, butyl ester. Following Lipinski's Rule of Five, Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl 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-, butyl ester?
The CAS number of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester is 125629-05-2.
What is the molecular formula of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester?
The molecular formula of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester is C12H13NO7.
What is the molecular weight of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester?
The molecular weight of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester is 283.07 g/mol.
Where can I buy Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester?
You can request a quote for Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl 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-, butyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, butyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.