2-苯基丙二酸1-苯酯
TL;DR: 2-苯基丙二酸1-苯酯 (CAS 21601-78-5) is a chemical compound with molecular formula C15H12O4 and molecular weight 256.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-苯基丙二酸1-苯酯
3-oxo-3-phenoxy-2-phenylpropanoic acid
Also Known As: Phenyl hydrogen phenylmalonate, 3-oxo-3-phenoxy-2-phenylpropanoic acid, Phenylmalonic acid monophenyl ester, phenylmalonic acid phenylester, Propanedioic acid, phenyl-, monophenyl ester
| Molecular Formula | C15H12O4 |
|---|---|
| Molecular Weight | 256.07 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 256.07355 |
| Heavy Atoms | 19 |
| Complexity | 314.0 |
Chemical Identifiers
| CAS Number | 21601-78-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(C(=O)O)C(=O)OC2=CC=CC=C2 |
| InChIKey | IDJNJFYWPMDFNB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-苯基丙二酸1-苯酯 (CAS 21601-78-5), with molecular formula C15H12O4 and molecular weight 256.07 g/mol. IUPAC: 3-oxo-3-phenoxy-2-phenylpropanoic acid.
Chemical Property Profile of 2-苯基丙二酸1-苯酯
Property Insights of 2-苯基丙二酸1-苯酯
The XLogP value of 3.1 indicates that 2-苯基丙二酸1-苯酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-苯基丙二酸1-苯酯. Following Lipinski's Rule of Five, 2-苯基丙二酸1-苯酯 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 2-苯基丙二酸1-苯酯?
The CAS number of 2-苯基丙二酸1-苯酯 is 21601-78-5.
What is the molecular formula of 2-苯基丙二酸1-苯酯?
The molecular formula of 2-苯基丙二酸1-苯酯 is C15H12O4.
What is the molecular weight of 2-苯基丙二酸1-苯酯?
The molecular weight of 2-苯基丙二酸1-苯酯 is 256.07 g/mol.
Where can I buy 2-苯基丙二酸1-苯酯?
You can request a quote for 2-苯基丙二酸1-苯酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-苯基丙二酸1-苯酯?
Yes, KEHONG BIO provides custom synthesis services for 2-苯基丙二酸1-苯酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.