4-Nitrobenzoic acid, 3-methylbut-2-enyl ester
TL;DR: 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester (CAS 35945-68-7) is a chemical compound with molecular formula C12H13NO4 and molecular weight 235.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbut-2-enyl 4-nitrobenzoate
Also Known As: 3-methylbut-2-enyl 4-nitrobenzoate, 3-methylbut-2-en-1-yl 4-nitrobenzoate, 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester, 4-Nitrobenzoic acid 3-methyl-2-butenyl ester, J1.280.275G
| Molecular Formula | C12H13NO4 |
|---|---|
| Molecular Weight | 235.08 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 235.08446 |
| Heavy Atoms | 17 |
| Complexity | 307.0 |
Chemical Identifiers
| CAS Number | 35945-68-7 |
|---|---|
| SMILES | CC(=CCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-])C |
| InChIKey | MBCPNFHFYXLONQ-UHFFFAOYSA-N |
Product Overview
4-Nitrobenzoic acid, 3-methylbut-2-enyl ester (CAS 35945-68-7), with molecular formula C12H13NO4 and molecular weight 235.08 g/mol. IUPAC: 3-methylbut-2-enyl 4-nitrobenzoate.
Chemical Property Profile of 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester
Property Insights of 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester
The XLogP value of 3.1 indicates that 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester 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 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester. Following Lipinski's Rule of Five, 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester 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 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester?
The CAS number of 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester is 35945-68-7.
What is the molecular formula of 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester?
The molecular formula of 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester is C12H13NO4.
What is the molecular weight of 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester?
The molecular weight of 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester is 235.08 g/mol.
Where can I buy 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester?
You can request a quote for 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.