Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1)
TL;DR: Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1) (CAS 577-48-0) is a chemical compound with molecular formula C17H18N4O9 and molecular weight 422.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 4-aminobenzoate;2,4,6-trinitrophenol
Also Known As: butamben, BUTAMBEN PICRATE, butyl 4-aminobenzoate; 2,4,6-trinitrophenol, butyl 4-aminobenzoate- 2,4,6-trinitrophenol(1:1), Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1)
| Molecular Formula | C17H18N4O9 |
|---|---|
| Molecular Weight | 422.11 g/mol |
| LogP | 3.34 |
| Topological Polar Surface Area | 210.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 422.1074 |
| Heavy Atoms | 30 |
| Complexity | 466.0 |
Chemical Identifiers
| CAS Number | 577-48-0 |
|---|---|
| SMILES | CCCCOC(=O)C1=CC=C(C=C1)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | IILLLWNYLXKZAJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1) (CAS 577-48-0), with molecular formula C17H18N4O9 and molecular weight 422.11 g/mol. IUPAC: butyl 4-aminobenzoate;2,4,6-trinitrophenol.
Chemical Property Profile of Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1)
Property Insights of Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1)
The XLogP value of 3.34 indicates that Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 210.0 Ų indicates high polarity, suggesting Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1) has 2 hydrogen bond donor(s) and 10 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 Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1)?
The CAS number of Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1) is 577-48-0.
What is the molecular formula of Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1)?
The molecular formula of Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1) is C17H18N4O9.
What is the molecular weight of Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1)?
The molecular weight of Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1) is 422.11 g/mol.
Where can I buy Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1)?
You can request a quote for Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1)?
Yes, KEHONG BIO provides custom synthesis services for Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.