3-Nitrohexane-2,5-diol
TL;DR: 3-Nitrohexane-2,5-diol (CAS 127811-20-5) is a chemical compound with molecular formula C6H13NO4 and molecular weight 163.08446 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-nitrohexane-2,5-diol
Also Known As: 3-nitrohexane-2,5-diol, Hexane-2,5-diol, 3-nitro-
Technical Specifications
| Molecular Formula | C6H13NO4 |
| Molecular Weight | 163.08446 g/mol |
| XLogP | -0.1 |
| Topological Polar Surface Area (TPSA) | 86.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 163.08446 Da |
| Heavy Atoms | 11 |
| Complexity | 133.0 |
| SMILES | CC(CC(C(C)O)[N+](=O)[O-])O |
| InChIKey | RDPJKIHYLCREJU-UHFFFAOYSA-N |
Chemical Property Profile of 3-Nitrohexane-2,5-diol
Property Insights of 3-Nitrohexane-2,5-diol
The XLogP value of -0.1 indicates that 3-Nitrohexane-2,5-diol is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 86.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitrohexane-2,5-diol. Following Lipinski's Rule of Five, 3-Nitrohexane-2,5-diol has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3-Nitrohexane-2,5-diol?
The CAS number of 3-Nitrohexane-2,5-diol is 127811-20-5.
What is the molecular formula of 3-Nitrohexane-2,5-diol?
The molecular formula of 3-Nitrohexane-2,5-diol is C6H13NO4.
What is the molecular weight of 3-Nitrohexane-2,5-diol?
The molecular weight of 3-Nitrohexane-2,5-diol is 163.08446 g/mol.
Where can I buy 3-Nitrohexane-2,5-diol?
You can request a quote for 3-Nitrohexane-2,5-diol directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Nitrohexane-2,5-diol?
Yes, CoreyChem provides custom synthesis services for 3-Nitrohexane-2,5-diol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.