季戊四醇四硝酸酯
TL;DR: 季戊四醇四硝酸酯 (CAS 78-11-5) is a chemical compound with molecular formula C5H8N4O12 and molecular weight 316.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
季戊四醇四硝酸酯
[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate
Also Known As: PENTAERYTHRITOL TETRANITRATE, Penthrite, Nitropenta, Peritrate, Vasodiatol
| Molecular Formula | C5H8N4O12 |
|---|---|
| Molecular Weight | 316.01 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 220.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 8 |
| Exact Mass | 316.0139 |
| Heavy Atoms | 21 |
| Complexity | 311.0 |
| Melting Point | 140 |
| Boiling Point | Explodes at 205-215 °C |
| Density | 1.773 at 20 °C |
| Solubility | less than 1 mg/mL at 72 °F (NTP, 1992) |
| Vapor Pressure | 0.00000014 [mmHg] |
Chemical Identifiers
| CAS Number | 78-11-5 |
|---|---|
| SMILES | C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-] |
| InChIKey | TZRXHJWUDPFEEY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
季戊四醇四硝酸酯 (CAS 78-11-5), with molecular formula C5H8N4O12 and molecular weight 316.01 g/mol. IUPAC: [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate.
Chemical Property Profile of 季戊四醇四硝酸酯
Property Insights of 季戊四醇四硝酸酯
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 季戊四醇四硝酸酯. The TPSA of 220.0 Ų indicates high polarity, suggesting 季戊四醇四硝酸酯 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 季戊四醇四硝酸酯 has 0 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 季戊四醇四硝酸酯?
The CAS number of 季戊四醇四硝酸酯 is 78-11-5.
What is the molecular formula of 季戊四醇四硝酸酯?
The molecular formula of 季戊四醇四硝酸酯 is C5H8N4O12.
What is the molecular weight of 季戊四醇四硝酸酯?
The molecular weight of 季戊四醇四硝酸酯 is 316.01 g/mol.
Where can I buy 季戊四醇四硝酸酯?
You can request a quote for 季戊四醇四硝酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 季戊四醇四硝酸酯?
Yes, KEHONG BIO provides custom synthesis services for 季戊四醇四硝酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.