1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
TL;DR: 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl- (CAS 5333-84-6) is a chemical compound with molecular formula C9H10O3 and molecular weight 166.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
Also Known As: 3-Methyltetrahydrophthalic anhydride, 3-Methyl-4-cyclohexene-1,2-dicarboxylic anhydride, 4-Methyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione, 1,2,3,6-Tetrahydro-3-methylphthalic anhydride, 3-MTHPA
| Molecular Formula | C9H10O3 |
|---|---|
| Molecular Weight | 166.06 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 166.06299 |
| Heavy Atoms | 12 |
| Complexity | 267.0 |
Chemical Identifiers
| CAS Number | 5333-84-6 |
|---|---|
| SMILES | CC1C=CCC2C1C(=O)OC2=O |
| InChIKey | XPEKVUUBSDFMDR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl- (CAS 5333-84-6), with molecular formula C9H10O3 and molecular weight 166.06 g/mol. IUPAC: 4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
Chemical Property Profile of 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
Property Insights of 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-. With a topological polar surface area (TPSA) of 43.4 Ų, 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl- has 0 hydrogen bond donor(s) and 3 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 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-?
The CAS number of 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl- is 5333-84-6.
What is the molecular formula of 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-?
The molecular formula of 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl- is C9H10O3.
What is the molecular weight of 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-?
The molecular weight of 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl- is 166.06 g/mol.
Where can I buy 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-?
You can request a quote for 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.