邻硝基苯丙炔酸
TL;DR: 邻硝基苯丙炔酸 (CAS 530-85-8) is a chemical compound with molecular formula C9H5NO4 and molecular weight 191.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
邻硝基苯丙炔酸
3-(2-nitrophenyl)prop-2-ynoic acid
Also Known As: o-Nitrophenylpropiolic acid, 3-(2-Nitrophenyl)propiolic acid, 2-Nitrophenylpropiolic acid, 3-(2-nitrophenyl)prop-2-ynoic acid, o-Nitrophenylpropiolsaure
| Molecular Formula | C9H5NO4 |
|---|---|
| Molecular Weight | 191.02 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 83.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 191.02185 |
| Heavy Atoms | 14 |
| Complexity | 306.0 |
Chemical Identifiers
| CAS Number | 530-85-8 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C#CC(=O)O)[N+](=O)[O-] |
| InChIKey | KVOGJHABINNFCY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
邻硝基苯丙炔酸 (CAS 530-85-8), with molecular formula C9H5NO4 and molecular weight 191.02 g/mol. IUPAC: 3-(2-nitrophenyl)prop-2-ynoic acid.
Chemical Property Profile of 邻硝基苯丙炔酸
Property Insights of 邻硝基苯丙炔酸
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 邻硝基苯丙炔酸. The TPSA of 83.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 邻硝基苯丙炔酸. Following Lipinski's Rule of Five, 邻硝基苯丙炔酸 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 邻硝基苯丙炔酸?
The CAS number of 邻硝基苯丙炔酸 is 530-85-8.
What is the molecular formula of 邻硝基苯丙炔酸?
The molecular formula of 邻硝基苯丙炔酸 is C9H5NO4.
What is the molecular weight of 邻硝基苯丙炔酸?
The molecular weight of 邻硝基苯丙炔酸 is 191.02 g/mol.
Where can I buy 邻硝基苯丙炔酸?
You can request a quote for 邻硝基苯丙炔酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 邻硝基苯丙炔酸?
Yes, KEHONG BIO provides custom synthesis services for 邻硝基苯丙炔酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.