3,3-Dimethylphthalide
TL;DR: 3,3-Dimethylphthalide (CAS 1689-09-4) is a chemical compound with molecular formula C10H10O2 and molecular weight 162.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,3-dimethyl-2-benzofuran-1-one
Also Known As: 3,3-Dimethyl-2-benzofuran-1(3H)-one, 3,3-Dimethylphthalide, null, Cotriptyline, 1(3H)-Isobenzofuranone, 3,3-dimethyl-
| Molecular Formula | C10H10O2 |
|---|---|
| Molecular Weight | 162.07 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 162.06808 |
| Heavy Atoms | 12 |
| Complexity | 208.0 |
Chemical Identifiers
| CAS Number | 1689-09-4 |
|---|---|
| SMILES | CC1(C2=CC=CC=C2C(=O)O1)C |
| InChIKey | YFBZUWUJSCLVST-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,3-Dimethylphthalide (CAS 1689-09-4), with molecular formula C10H10O2 and molecular weight 162.07 g/mol. IUPAC: 3,3-dimethyl-2-benzofuran-1-one.
Chemical Property Profile of 3,3-Dimethylphthalide
Property Insights of 3,3-Dimethylphthalide
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3-Dimethylphthalide. With a topological polar surface area (TPSA) of 26.3 Ų, 3,3-Dimethylphthalide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-Dimethylphthalide 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 3,3-Dimethylphthalide?
The CAS number of 3,3-Dimethylphthalide is 1689-09-4.
What is the molecular formula of 3,3-Dimethylphthalide?
The molecular formula of 3,3-Dimethylphthalide is C10H10O2.
What is the molecular weight of 3,3-Dimethylphthalide?
The molecular weight of 3,3-Dimethylphthalide is 162.07 g/mol.
Where can I buy 3,3-Dimethylphthalide?
You can request a quote for 3,3-Dimethylphthalide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-Dimethylphthalide?
Yes, KEHONG BIO provides custom synthesis services for 3,3-Dimethylphthalide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.