Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester
TL;DR: Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester (CAS 120225-78-7) is a chemical compound with molecular formula C15H19NO2 and molecular weight 245.14159 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
tert-butyl 3-[4-(cyanomethyl)phenyl]propanoate
Also Known As: Tert-butyl 3-[4-(cyanomethyl)phenyl]propanoate, Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester, p-(2-t-butoxycarbonyl-ethyl)-phenylacetonitrile, 2-[[4-[2-(tert-Butoxycarbonyl)ethyl]phenylethyl]amino]2',3'-O-isopropylideneadenosine-5'-N-ethylcarboxamide
Technical Specifications
| Molecular Formula | C15H19NO2 |
| Molecular Weight | 245.14159 g/mol |
| XLogP | 2.6 |
| Topological Polar Surface Area (TPSA) | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 245.14159 Da |
| Heavy Atoms | 18 |
| Complexity | 313.0 |
| SMILES | CC(C)(C)OC(=O)CCC1=CC=C(C=C1)CC#N |
| InChIKey | UMCMYPLVMHGXJX-UHFFFAOYSA-N |
Chemical Property Profile of Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester
Property Insights of Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester. With a topological polar surface area (TPSA) of 50.1 Ų, Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester has 0 hydrogen bond donor(s) and 3 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, 4-(cyanomethyl)-, 1,1-dimethylethyl ester?
The CAS number of Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester is 120225-78-7.
What is the molecular formula of Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester?
The molecular formula of Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester is C15H19NO2.
What is the molecular weight of Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester?
The molecular weight of Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester is 245.14159 g/mol.
Where can I buy Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester?
You can request a quote for Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester?
Yes, CoreyChem provides custom synthesis services for Benzenepropanoic acid, 4-(cyanomethyl)-, 1,1-dimethylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.