苯丙炔酸
TL;DR: 苯丙炔酸 (CAS 637-44-5) is a chemical compound with molecular formula C9H6O2 and molecular weight 146.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
苯丙炔酸
3-phenylprop-2-ynoic acid
Also Known As: Phenylpropiolic acid, 3-Phenylpropiolic acid, 3-phenylprop-2-ynoic acid, Phenylpropynoic acid, 3-Phenylpropynoic acid
| Molecular Formula | C9H6O2 |
|---|---|
| Molecular Weight | 146.04 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 146.03677 |
| Heavy Atoms | 11 |
| Complexity | 200.0 |
| Melting Point | 136 - 139 °C |
Chemical Identifiers
| CAS Number | 637-44-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)C#CC(=O)O |
| InChIKey | XNERWVPQCYSMLC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
苯丙炔酸 (CAS 637-44-5), with molecular formula C9H6O2 and molecular weight 146.04 g/mol. IUPAC: 3-phenylprop-2-ynoic acid.
Chemical Property Profile of 苯丙炔酸
Property Insights of 苯丙炔酸
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 苯丙炔酸. With a topological polar surface area (TPSA) of 37.3 Ų, 苯丙炔酸 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 苯丙炔酸 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 苯丙炔酸?
The CAS number of 苯丙炔酸 is 637-44-5.
What is the molecular formula of 苯丙炔酸?
The molecular formula of 苯丙炔酸 is C9H6O2.
What is the molecular weight of 苯丙炔酸?
The molecular weight of 苯丙炔酸 is 146.04 g/mol.
Where can I buy 苯丙炔酸?
You can request a quote for 苯丙炔酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 苯丙炔酸?
Yes, KEHONG BIO provides custom synthesis services for 苯丙炔酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.