4-(3,4,5-trimethoxybenzoyl)butanoic acid
TL;DR: 4-(3,4,5-trimethoxybenzoyl)butanoic acid (CAS 76270-07-0) is a chemical compound with molecular formula C35H21Cl2N14Na5O16S5 and molecular weight 1237.87 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pentasodium;7-[[2-(carbamoylamino)-4-[[4-chloro-6-[5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
Also Known As: 4-(3,4,5-trimethoxybenzoyl)butanoic acid, 1,3,6-Naphthalenetrisulfonic acid, 7-(2-(2-((aminocarbonyl)amino)-4-((4-chloro-6-((5-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)diazenyl)-, sodium salt (1:5), 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[5-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-, pentasodium salt, 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((5-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, pentasodium salt, 1,3,6-Naphthalenetrisulfonic acid, 7-[2-[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[5-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-, sodium salt (1:5)
| Molecular Formula | C35H21Cl2N14Na5O16S5 |
|---|---|
| Molecular Weight | 1237.87 g/mol |
| LogP | -11.0625 |
| Topological Polar Surface Area | 533.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 28 |
| Rotatable Bonds | 11 |
| Exact Mass | 1237.8729 |
| Heavy Atoms | 77 |
| Complexity | 2440.0 |
Chemical Identifiers
| CAS Number | 76270-07-0 |
|---|---|
| SMILES | C1=CC(=CC(=C1)S(=O)(=O)[O-])NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)S(=O)(=O)[O-])NC4=NC(=NC(=N4)NC5=CC(=C(C=C5)N=NC6=CC7=C(C=C(C=C7C=C6S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)N)Cl.[Na+].[Na+].[Na+].[Na+].[Na+] |
| InChIKey | CJWGCINWZIYUOA-UHFFFAOYSA-I |
Product Overview
4-(3,4,5-trimethoxybenzoyl)butanoic acid (CAS 76270-07-0), with molecular formula C35H21Cl2N14Na5O16S5 and molecular weight 1237.87 g/mol. IUPAC: pentasodium;7-[[2-(carbamoylamino)-4-[[4-chloro-6-[5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate.
Chemical Property Profile of 4-(3,4,5-trimethoxybenzoyl)butanoic acid
Property Insights of 4-(3,4,5-trimethoxybenzoyl)butanoic acid
The XLogP value of -11.0625 indicates that 4-(3,4,5-trimethoxybenzoyl)butanoic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 533.0 Ų indicates high polarity, suggesting 4-(3,4,5-trimethoxybenzoyl)butanoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-(3,4,5-trimethoxybenzoyl)butanoic acid has 6 hydrogen bond donor(s) and 28 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-(3,4,5-trimethoxybenzoyl)butanoic acid?
The CAS number of 4-(3,4,5-trimethoxybenzoyl)butanoic acid is 76270-07-0.
What is the molecular formula of 4-(3,4,5-trimethoxybenzoyl)butanoic acid?
The molecular formula of 4-(3,4,5-trimethoxybenzoyl)butanoic acid is C35H21Cl2N14Na5O16S5.
What is the molecular weight of 4-(3,4,5-trimethoxybenzoyl)butanoic acid?
The molecular weight of 4-(3,4,5-trimethoxybenzoyl)butanoic acid is 1237.87 g/mol.
Where can I buy 4-(3,4,5-trimethoxybenzoyl)butanoic acid?
You can request a quote for 4-(3,4,5-trimethoxybenzoyl)butanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(3,4,5-trimethoxybenzoyl)butanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(3,4,5-trimethoxybenzoyl)butanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.