3-Methyl-1-nitrobutane
TL;DR: 3-Methyl-1-nitrobutane (CAS 627-67-8) is a chemical compound with molecular formula C5H11NO2 and molecular weight 117.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-1-nitrobutane
Also Known As: 3-Methyl-1-nitrobutane, Butane, 3-methyl-1-nitro-, 1-Nitro-3-methylbutane, nitro-3-methylbutane, 4-nitro-2-methylbutane
| Molecular Formula | C5H11NO2 |
|---|---|
| Molecular Weight | 117.08 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 117.07898 |
| Heavy Atoms | 8 |
| Complexity | 75.0 |
Chemical Identifiers
| CAS Number | 627-67-8 |
|---|---|
| SMILES | CC(C)CC[N+](=O)[O-] |
| InChIKey | FEJLPMVSVDSKHJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methyl-1-nitrobutane (CAS 627-67-8), with molecular formula C5H11NO2 and molecular weight 117.08 g/mol. IUPAC: 3-methyl-1-nitrobutane.
Chemical Property Profile of 3-Methyl-1-nitrobutane
Property Insights of 3-Methyl-1-nitrobutane
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-1-nitrobutane. With a topological polar surface area (TPSA) of 45.8 Ų, 3-Methyl-1-nitrobutane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-1-nitrobutane has 0 hydrogen bond donor(s) and 2 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 3-Methyl-1-nitrobutane?
The CAS number of 3-Methyl-1-nitrobutane is 627-67-8.
What is the molecular formula of 3-Methyl-1-nitrobutane?
The molecular formula of 3-Methyl-1-nitrobutane is C5H11NO2.
What is the molecular weight of 3-Methyl-1-nitrobutane?
The molecular weight of 3-Methyl-1-nitrobutane is 117.08 g/mol.
Where can I buy 3-Methyl-1-nitrobutane?
You can request a quote for 3-Methyl-1-nitrobutane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-1-nitrobutane?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-1-nitrobutane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.