1,4-Butanediol, dinitrate
TL;DR: 1,4-Butanediol, dinitrate (CAS 3457-91-8) is a chemical compound with molecular formula C4H8N2O6 and molecular weight 180.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-nitrooxybutyl nitrate
Also Known As: Tetramethylene dinitrate, 1,4-Butanediol, dinitrate, 4-nitrooxybutyl nitrate, 1,4-butanediol dinitrate, Tetramethylene nitrate
| Molecular Formula | C4H8N2O6 |
|---|---|
| Molecular Weight | 180.04 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 180.03824 |
| Heavy Atoms | 12 |
| Complexity | 131.0 |
Chemical Identifiers
| CAS Number | 3457-91-8 |
|---|---|
| SMILES | C(CCO[N+](=O)[O-])CO[N+](=O)[O-] |
| InChIKey | QELUAJBXJAWSRC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,4-Butanediol, dinitrate (CAS 3457-91-8), with molecular formula C4H8N2O6 and molecular weight 180.04 g/mol. IUPAC: 4-nitrooxybutyl nitrate.
Chemical Property Profile of 1,4-Butanediol, dinitrate
Property Insights of 1,4-Butanediol, dinitrate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,4-Butanediol, dinitrate. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,4-Butanediol, dinitrate. Following Lipinski's Rule of Five, 1,4-Butanediol, dinitrate has 0 hydrogen bond donor(s) and 6 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 1,4-Butanediol, dinitrate?
The CAS number of 1,4-Butanediol, dinitrate is 3457-91-8.
What is the molecular formula of 1,4-Butanediol, dinitrate?
The molecular formula of 1,4-Butanediol, dinitrate is C4H8N2O6.
What is the molecular weight of 1,4-Butanediol, dinitrate?
The molecular weight of 1,4-Butanediol, dinitrate is 180.04 g/mol.
Where can I buy 1,4-Butanediol, dinitrate?
You can request a quote for 1,4-Butanediol, dinitrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-Butanediol, dinitrate?
Yes, KEHONG BIO provides custom synthesis services for 1,4-Butanediol, dinitrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.