仲丁灵
TL;DR: 仲丁灵 (CAS 33629-47-9) is a chemical compound with molecular formula C14H21N3O4 and molecular weight 295.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
仲丁灵
N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline
Also Known As: BUTRALIN, Dibutalin, Rutralin, Tamex, Butraline
| Molecular Formula | C14H21N3O4 |
|---|---|
| Molecular Weight | 295.15 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 295.1532 |
| Heavy Atoms | 21 |
| Complexity | 359.0 |
| Melting Point | 61 °C |
| Boiling Point | 134-146 °C at 0.5 mm Hg |
| Density | 1.06 at 25 °C |
| Solubility | Solubility in ethanol 73, methanol 98 and hexane 300 g/L at 25-26 °C. Solubility in dichloroethane 146, benzene 270 and acetone 448 g/100 mL at 24 °C. |
| Flash Point | 36.1 °C (36 °C) open cup |
| Vapor Pressure | 0.000013 [mmHg] |
Chemical Identifiers
| CAS Number | 33629-47-9 |
|---|---|
| SMILES | CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-] |
| InChIKey | SPNQRCTZKIBOAX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
仲丁灵 (CAS 33629-47-9), with molecular formula C14H21N3O4 and molecular weight 295.15 g/mol. IUPAC: N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline.
Chemical Property Profile of 仲丁灵
Property Insights of 仲丁灵
The XLogP value of 5.1 indicates that 仲丁灵 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 仲丁灵. Following Lipinski's Rule of Five, 仲丁灵 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 仲丁灵?
The CAS number of 仲丁灵 is 33629-47-9.
What is the molecular formula of 仲丁灵?
The molecular formula of 仲丁灵 is C14H21N3O4.
What is the molecular weight of 仲丁灵?
The molecular weight of 仲丁灵 is 295.15 g/mol.
Where can I buy 仲丁灵?
You can request a quote for 仲丁灵 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 仲丁灵?
Yes, KEHONG BIO provides custom synthesis services for 仲丁灵 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.