Phthalideneacetic acid
TL;DR: Phthalideneacetic acid (CAS 4829-64-5) is a chemical compound with molecular formula C10H6O4 and molecular weight 190.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetic acid
Also Known As: 3-Carboxymethylenephthalide, PHTHALIDENEACETIC ACID, Acetic acid, (3-oxo-1(3H)-isobenzofuranylidene)-, (2Z)-(3-oxo-2-benzofuran-1(3H)-ylidene)acetic acid, KST-1A4993
| Molecular Formula | C10H6O4 |
|---|---|
| Molecular Weight | 190.03 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 190.02661 |
| Heavy Atoms | 14 |
| Complexity | 305.0 |
Chemical Identifiers
| CAS Number | 4829-64-5 |
|---|---|
| SMILES | C1=CC=C2C(=C1)/C(=C/C(=O)O)/OC2=O |
| InChIKey | XKMGDVJBAWUUDZ-YVMONPNESA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Phthalideneacetic acid (CAS 4829-64-5), with molecular formula C10H6O4 and molecular weight 190.03 g/mol. IUPAC: (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetic acid.
Chemical Property Profile of Phthalideneacetic acid
Property Insights of Phthalideneacetic acid
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Phthalideneacetic acid. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Phthalideneacetic acid. Following Lipinski's Rule of Five, Phthalideneacetic acid 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 Phthalideneacetic acid?
The CAS number of Phthalideneacetic acid is 4829-64-5.
What is the molecular formula of Phthalideneacetic acid?
The molecular formula of Phthalideneacetic acid is C10H6O4.
What is the molecular weight of Phthalideneacetic acid?
The molecular weight of Phthalideneacetic acid is 190.03 g/mol.
Where can I buy Phthalideneacetic acid?
You can request a quote for Phthalideneacetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phthalideneacetic acid?
Yes, KEHONG BIO provides custom synthesis services for Phthalideneacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.