二甲戊灵
TL;DR: 二甲戊灵 (CAS 40487-42-1) is a chemical compound with molecular formula C13H19N3O4 and molecular weight 281.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
二甲戊灵
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
Also Known As: PENDIMETHALIN, Pendimethaline, Penoxaline, Prowl, Phenoxalin
| Molecular Formula | C13H19N3O4 |
|---|---|
| Molecular Weight | 281.14 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 281.13754 |
| Heavy Atoms | 20 |
| Complexity | 349.0 |
| Melting Point | 56-57 °C |
| Boiling Point | Decomposes on distillation |
| Density | 1.19 at 25 °C |
| Solubility | Soluble in most organic solvents |
| Flash Point | Flashpoint of Prowl: 33.3 °C (closed cup); 51.1 °C (open cup) /Prowl/ |
| Vapor Pressure | 0.00003 [mmHg] |
Chemical Identifiers
| CAS Number | 40487-42-1 |
|---|---|
| SMILES | CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-] |
| InChIKey | CHIFOSRWCNZCFN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
二甲戊灵 (CAS 40487-42-1), with molecular formula C13H19N3O4 and molecular weight 281.14 g/mol. IUPAC: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline.
Chemical Property Profile of 二甲戊灵
Property Insights of 二甲戊灵
The XLogP value of 5.2 indicates that 二甲戊灵 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 二甲戊灵. Following Lipinski's Rule of Five, 二甲戊灵 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 二甲戊灵?
The CAS number of 二甲戊灵 is 40487-42-1.
What is the molecular formula of 二甲戊灵?
The molecular formula of 二甲戊灵 is C13H19N3O4.
What is the molecular weight of 二甲戊灵?
The molecular weight of 二甲戊灵 is 281.14 g/mol.
Where can I buy 二甲戊灵?
You can request a quote for 二甲戊灵 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 二甲戊灵?
Yes, KEHONG BIO provides custom synthesis services for 二甲戊灵 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.