2-phenoxymethyl-5-nitrobenzoic acid
TL;DR: 2-phenoxymethyl-5-nitrobenzoic acid (CAS 129230-06-4) is a chemical compound with molecular formula C31H43N3O10 and molecular weight 617.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(3-methylbutyl)carbamate
Also Known As: 2-phenoxymethyl-5-nitrobenzoic acid, (1,4-Bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl (3-methylbutyl)carbamate, Carbamic acid, (3-methylbutyl)-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester, N,N'-Di-(3',4',5'-trimethoxybenzoyl)-2-N''-(3'-methyl)butylcarbamoyloxymethylpiperazine, [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(3-methylbutyl)carbamate
| Molecular Formula | C31H43N3O10 |
|---|---|
| Molecular Weight | 617.29 g/mol |
| LogP | 3.4773 |
| Topological Polar Surface Area | 134.33 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 13 |
| Exact Mass | 617.29486 |
| Heavy Atoms | 44 |
| Complexity | 1265.5896 |
Chemical Identifiers
| CAS Number | 129230-06-4 |
|---|---|
| SMILES | CC(C)CCNC(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC |
Product Overview
2-phenoxymethyl-5-nitrobenzoic acid (CAS 129230-06-4), with molecular formula C31H43N3O10 and molecular weight 617.29 g/mol. IUPAC: [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(3-methylbutyl)carbamate.
Chemical Property Profile of 2-phenoxymethyl-5-nitrobenzoic acid
Property Insights of 2-phenoxymethyl-5-nitrobenzoic acid
The XLogP value of 3.4773 indicates that 2-phenoxymethyl-5-nitrobenzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 134.33 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-phenoxymethyl-5-nitrobenzoic acid. Following Lipinski's Rule of Five, 2-phenoxymethyl-5-nitrobenzoic acid has 1 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 2-phenoxymethyl-5-nitrobenzoic acid?
The CAS number of 2-phenoxymethyl-5-nitrobenzoic acid is 129230-06-4.
What is the molecular formula of 2-phenoxymethyl-5-nitrobenzoic acid?
The molecular formula of 2-phenoxymethyl-5-nitrobenzoic acid is C31H43N3O10.
What is the molecular weight of 2-phenoxymethyl-5-nitrobenzoic acid?
The molecular weight of 2-phenoxymethyl-5-nitrobenzoic acid is 617.29 g/mol.
Where can I buy 2-phenoxymethyl-5-nitrobenzoic acid?
You can request a quote for 2-phenoxymethyl-5-nitrobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-phenoxymethyl-5-nitrobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-phenoxymethyl-5-nitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.