Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate
TL;DR: Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate (CAS 730971-48-9) is a chemical compound with molecular formula C12H10F3NO2 and molecular weight 257.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate
Also Known As: Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate, Methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate, METHYL-3-ISOCYANO-3-(4-TRIFLUOROMETHYLPHENYL)PROPIONATE, Benzenepropanoic acid, b-isocyano-4-(trifluoromethyl)-,methyl ester
| Molecular Formula | C12H10F3NO2 |
|---|---|
| Molecular Weight | 257.07 g/mol |
| LogP | 3.22889 |
| Topological Polar Surface Area | 30.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 257.06638 |
| Heavy Atoms | 18 |
| Complexity | 459.69626 |
Chemical Identifiers
| CAS Number | 730971-48-9 |
|---|---|
| SMILES | COC(=O)CC(C1=CC=C(C=C1)C(F)(F)F)[N+]#[C-] |
Product Overview
Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate (CAS 730971-48-9), with molecular formula C12H10F3NO2 and molecular weight 257.07 g/mol. IUPAC: methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate.
Chemical Property Profile of Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate
Property Insights of Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate
The XLogP value of 3.22889 indicates that Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 30.66 Ų, Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate 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 Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate?
The CAS number of Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate is 730971-48-9.
What is the molecular formula of Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate?
The molecular formula of Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate is C12H10F3NO2.
What is the molecular weight of Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate?
The molecular weight of Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate is 257.07 g/mol.
Where can I buy Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate?
You can request a quote for Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-Isocyano-3-(4-trifluoromethylphenyl)propionate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.