2-Cyanopropan-2-yl nitrate
TL;DR: 2-Cyanopropan-2-yl nitrate (CAS 40561-27-1) is a chemical compound with molecular formula C4H6N2O3 and molecular weight 130.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-cyanopropan-2-yl nitrate
Also Known As: 2-cyanopropan-2-yl nitrate, 1-cyano-1-methylethyl nitrate, 2-CYANO-2-PROPYL NITRATE, 1-cyano-1-methylethylnitrate, 2-Methyl-2-nitryloxy-propionitril
| Molecular Formula | C4H6N2O3 |
|---|---|
| Molecular Weight | 130.04 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 78.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 130.03784 |
| Heavy Atoms | 9 |
| Complexity | 160.0 |
Chemical Identifiers
| CAS Number | 40561-27-1 |
|---|---|
| SMILES | CC(C)(C#N)O[N+](=O)[O-] |
| InChIKey | LUXTZQMMTVEVJE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Cyanopropan-2-yl nitrate (CAS 40561-27-1), with molecular formula C4H6N2O3 and molecular weight 130.04 g/mol. IUPAC: 2-cyanopropan-2-yl nitrate.
Chemical Property Profile of 2-Cyanopropan-2-yl nitrate
Property Insights of 2-Cyanopropan-2-yl nitrate
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Cyanopropan-2-yl nitrate. The TPSA of 78.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Cyanopropan-2-yl nitrate. Following Lipinski's Rule of Five, 2-Cyanopropan-2-yl nitrate has 0 hydrogen bond donor(s) and 4 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 2-Cyanopropan-2-yl nitrate?
The CAS number of 2-Cyanopropan-2-yl nitrate is 40561-27-1.
What is the molecular formula of 2-Cyanopropan-2-yl nitrate?
The molecular formula of 2-Cyanopropan-2-yl nitrate is C4H6N2O3.
What is the molecular weight of 2-Cyanopropan-2-yl nitrate?
The molecular weight of 2-Cyanopropan-2-yl nitrate is 130.04 g/mol.
Where can I buy 2-Cyanopropan-2-yl nitrate?
You can request a quote for 2-Cyanopropan-2-yl nitrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Cyanopropan-2-yl nitrate?
Yes, KEHONG BIO provides custom synthesis services for 2-Cyanopropan-2-yl nitrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.