Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester
TL;DR: Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester (CAS 104313-64-6) is a chemical compound with molecular formula C12H13NO4 and molecular weight 235.08446 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 4-nitro-3-phenylpent-4-enoate
Also Known As: Methyl 4-nitro-3-phenyl-4-pentenoate, methyl 4-nitro-3-phenylpent-4-enoate, Methyl 4-nitro-3-phenyl-4-pentenoate #, 4-nitro-3-phenyl-4-pentenoic acid-methylester, Benzenepropanoic acid, .beta.-(1-nitroethenyl)-, methyl ester
Technical Specifications
| Molecular Formula | C12H13NO4 |
| Molecular Weight | 235.08446 g/mol |
| XLogP | 2.2 |
| Topological Polar Surface Area (TPSA) | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 235.08446 Da |
| Heavy Atoms | 17 |
| Complexity | 302.0 |
| SMILES | COC(=O)CC(C1=CC=CC=C1)C(=C)[N+](=O)[O-] |
| InChIKey | ZHSGWROKDANUSB-UHFFFAOYSA-N |
Chemical Property Profile of Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester
Property Insights of Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester. Following Lipinski's Rule of Five, Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl 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
What is the CAS number of Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester?
The CAS number of Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester is 104313-64-6.
What is the molecular formula of Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester?
The molecular formula of Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester is C12H13NO4.
What is the molecular weight of Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester?
The molecular weight of Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester is 235.08446 g/mol.
Where can I buy Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester?
You can request a quote for Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester?
Yes, CoreyChem provides custom synthesis services for Benzenepropanoic acid, beta-(1-nitroethenyl)-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.