4-Nitro-alpha-(ortho-tolyl)cinnamic acid
TL;DR: 4-Nitro-alpha-(ortho-tolyl)cinnamic acid (CAS 21320-80-9) is a chemical compound with molecular formula C16H13NO4 and molecular weight 283.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2-methylphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
Also Known As: 4-nitro-alpha-(ortho-tolyl)cinnamic acid, 2-(2-methylphenyl)-3-(4-nitrophenyl)prop-2-enoic acid, (Z)-2-(2-methylphenyl)-3-(4-nitrophenyl)prop-2-enoic acid, 654-853-4, RefChem:525878
| Molecular Formula | C16H13NO4 |
|---|---|
| Molecular Weight | 283.08 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 83.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 283.08447 |
| Heavy Atoms | 21 |
| Complexity | 418.0 |
Chemical Identifiers
| CAS Number | 21320-80-9 |
|---|---|
| SMILES | CC1=CC=CC=C1C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)O |
| InChIKey | UFLVGXRNGJVBOD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Nitro-alpha-(ortho-tolyl)cinnamic acid (CAS 21320-80-9), with molecular formula C16H13NO4 and molecular weight 283.08 g/mol. IUPAC: 2-(2-methylphenyl)-3-(4-nitrophenyl)prop-2-enoic acid.
Chemical Property Profile of 4-Nitro-alpha-(ortho-tolyl)cinnamic acid
Property Insights of 4-Nitro-alpha-(ortho-tolyl)cinnamic acid
The XLogP value of 3.7 indicates that 4-Nitro-alpha-(ortho-tolyl)cinnamic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 83.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitro-alpha-(ortho-tolyl)cinnamic acid. Following Lipinski's Rule of Five, 4-Nitro-alpha-(ortho-tolyl)cinnamic acid has 1 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-Nitro-alpha-(ortho-tolyl)cinnamic acid?
The CAS number of 4-Nitro-alpha-(ortho-tolyl)cinnamic acid is 21320-80-9.
What is the molecular formula of 4-Nitro-alpha-(ortho-tolyl)cinnamic acid?
The molecular formula of 4-Nitro-alpha-(ortho-tolyl)cinnamic acid is C16H13NO4.
What is the molecular weight of 4-Nitro-alpha-(ortho-tolyl)cinnamic acid?
The molecular weight of 4-Nitro-alpha-(ortho-tolyl)cinnamic acid is 283.08 g/mol.
Where can I buy 4-Nitro-alpha-(ortho-tolyl)cinnamic acid?
You can request a quote for 4-Nitro-alpha-(ortho-tolyl)cinnamic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitro-alpha-(ortho-tolyl)cinnamic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitro-alpha-(ortho-tolyl)cinnamic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.