3-苯乙炔基苯甲酸
TL;DR: 3-苯乙炔基苯甲酸 (CAS 93866-50-3) is a chemical compound with molecular formula C15H10O2 and molecular weight 222.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-苯乙炔基苯甲酸
3-(2-phenylethynyl)benzoic acid
Also Known As: 3-Phenylethynyl-benzoic acid, 3-(Phenylethynyl)Benzoic Acid, 3-(2-phenylethynyl)benzoic acid, 3-phenylethynyl benzoic acid, 3-(Phenylethynyl)BenzoicAcid
| Molecular Formula | C15H10O2 |
|---|---|
| Molecular Weight | 222.07 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 222.06808 |
| Heavy Atoms | 17 |
| Complexity | 327.0 |
Chemical Identifiers
| CAS Number | 93866-50-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)C#CC2=CC(=CC=C2)C(=O)O |
| InChIKey | YVBDUPNCTBINKB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-苯乙炔基苯甲酸 (CAS 93866-50-3), with molecular formula C15H10O2 and molecular weight 222.07 g/mol. IUPAC: 3-(2-phenylethynyl)benzoic acid.
Chemical Property Profile of 3-苯乙炔基苯甲酸
Property Insights of 3-苯乙炔基苯甲酸
The XLogP value of 4.0 indicates that 3-苯乙炔基苯甲酸 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.3 Ų, 3-苯乙炔基苯甲酸 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-苯乙炔基苯甲酸 has 1 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 3-苯乙炔基苯甲酸?
The CAS number of 3-苯乙炔基苯甲酸 is 93866-50-3.
What is the molecular formula of 3-苯乙炔基苯甲酸?
The molecular formula of 3-苯乙炔基苯甲酸 is C15H10O2.
What is the molecular weight of 3-苯乙炔基苯甲酸?
The molecular weight of 3-苯乙炔基苯甲酸 is 222.07 g/mol.
Where can I buy 3-苯乙炔基苯甲酸?
You can request a quote for 3-苯乙炔基苯甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-苯乙炔基苯甲酸?
Yes, KEHONG BIO provides custom synthesis services for 3-苯乙炔基苯甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.