Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester
TL;DR: Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester (CAS 54965-55-8) is a chemical compound with molecular formula C12H14O4 and molecular weight 222.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-(4-acetyloxyphenyl)propanoate
Also Known As: Esmolol Impurity 39, Esmolol Impurity 56, methyl 3-(4-acetyloxyphenyl)propanoate, Methyl 3-[4-(acetyloxy)phenyl]propanoate, Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 222.0892 |
| Heavy Atoms | 16 |
| Complexity | 241.0 |
Chemical Identifiers
| CAS Number | 54965-55-8 |
|---|---|
| SMILES | CC(=O)OC1=CC=C(C=C1)CCC(=O)OC |
| InChIKey | UOCVMKKUMXGHFF-UHFFFAOYSA-N |
Product Overview
Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester (CAS 54965-55-8), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: methyl 3-(4-acetyloxyphenyl)propanoate.
Chemical Property Profile of Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester
Property Insights of Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester. With a topological polar surface area (TPSA) of 52.6 Ų, Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenepropanoic acid, 4-(acetyloxy)-, 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
Frequently Asked Questions
What is the CAS number of Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester?
The CAS number of Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester is 54965-55-8.
What is the molecular formula of Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester?
The molecular formula of Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester is C12H14O4.
What is the molecular weight of Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester?
The molecular weight of Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester is 222.09 g/mol.
Where can I buy Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester?
You can request a quote for Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenepropanoic acid, 4-(acetyloxy)-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.