Isopropylidenephthalide
TL;DR: Isopropylidenephthalide (CAS 4767-54-8) is a chemical compound with molecular formula C11H10O2 and molecular weight 174.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-propan-2-ylidene-2-benzofuran-1-one
Also Known As: Isopropylidenephthalide, 3-Isopropylidenephthalide, 3-isopropylidenenaphthalide, Butylphthalide Impurity 50, 3-propan-2-ylidene-2-benzofuran-1-one
| Molecular Formula | C11H10O2 |
|---|---|
| Molecular Weight | 174.07 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 174.06808 |
| Heavy Atoms | 13 |
| Complexity | 261.0 |
Chemical Identifiers
| CAS Number | 4767-54-8 |
|---|---|
| SMILES | CC(=C1C2=CC=CC=C2C(=O)O1)C |
| InChIKey | UYTQKTLMMLDERF-UHFFFAOYSA-N |
Product Overview
Isopropylidenephthalide (CAS 4767-54-8), with molecular formula C11H10O2 and molecular weight 174.07 g/mol. IUPAC: 3-propan-2-ylidene-2-benzofuran-1-one.
Chemical Property Profile of Isopropylidenephthalide
Property Insights of Isopropylidenephthalide
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropylidenephthalide. With a topological polar surface area (TPSA) of 26.3 Ų, Isopropylidenephthalide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropylidenephthalide has 0 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 Isopropylidenephthalide?
The CAS number of Isopropylidenephthalide is 4767-54-8.
What is the molecular formula of Isopropylidenephthalide?
The molecular formula of Isopropylidenephthalide is C11H10O2.
What is the molecular weight of Isopropylidenephthalide?
The molecular weight of Isopropylidenephthalide is 174.07 g/mol.
Where can I buy Isopropylidenephthalide?
You can request a quote for Isopropylidenephthalide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropylidenephthalide?
Yes, KEHONG BIO provides custom synthesis services for Isopropylidenephthalide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.