1-Methylbutyl 4-nitrobenzoate
TL;DR: 1-Methylbutyl 4-nitrobenzoate (CAS 100391-69-3) is a chemical compound with molecular formula C12H15NO4 and molecular weight 237.10011 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
pentan-2-yl 4-nitrobenzoate
Also Known As: 1-Methylbutyl 4-nitrobenzoate, pentan-2-yl 4-nitrobenzoate, 1-Methylbutyl 4-nitrobenzoate #, 4-Nitrobenzoic acid, 2-pentyl ester, 4-nitro-benzoic acid-(1-methyl-butyl ester)
Technical Specifications
| Molecular Formula | C12H15NO4 |
| Molecular Weight | 237.10011 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 237.10011 Da |
| Heavy Atoms | 17 |
| Complexity | 266.0 |
| SMILES | CCCC(C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
| InChIKey | BAJPTXADVLNCKW-UHFFFAOYSA-N |
Chemical Property Profile of 1-Methylbutyl 4-nitrobenzoate
Property Insights of 1-Methylbutyl 4-nitrobenzoate
The XLogP value of 3.3 indicates that 1-Methylbutyl 4-nitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Methylbutyl 4-nitrobenzoate. Following Lipinski's Rule of Five, 1-Methylbutyl 4-nitrobenzoate 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
What is the CAS number of 1-Methylbutyl 4-nitrobenzoate?
The CAS number of 1-Methylbutyl 4-nitrobenzoate is 100391-69-3.
What is the molecular formula of 1-Methylbutyl 4-nitrobenzoate?
The molecular formula of 1-Methylbutyl 4-nitrobenzoate is C12H15NO4.
What is the molecular weight of 1-Methylbutyl 4-nitrobenzoate?
The molecular weight of 1-Methylbutyl 4-nitrobenzoate is 237.10011 g/mol.
Where can I buy 1-Methylbutyl 4-nitrobenzoate?
You can request a quote for 1-Methylbutyl 4-nitrobenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Methylbutyl 4-nitrobenzoate?
Yes, CoreyChem provides custom synthesis services for 1-Methylbutyl 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.