Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol
TL;DR: Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol (CAS 70637-00-2) is a chemical compound with molecular formula C12H14O3 and molecular weight 206.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
Also Known As: 4-METHYL-1-PHENYL-2,6,7-TRIOXABICYCLO[2.2.2]OCTANE, Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol, 2,6,7-Trioxabicyclo(2.2.2)octane, 4-methyl-1-phenyl-, 1-methyl-4-phenyl-3,5,8-trioxabicyclo[2.2.2]octane, 1-Phenyl-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
| Molecular Formula | C12H14O3 |
|---|---|
| Molecular Weight | 206.09 g/mol |
| LogP | 1.8802 |
| Topological Polar Surface Area | 27.69 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 206.0943 |
| Heavy Atoms | 15 |
| Complexity | 335.86047 |
Chemical Identifiers
| CAS Number | 70637-00-2 |
|---|---|
| SMILES | CC12COC(OC1)(OC2)C3=CC=CC=C3 |
Product Overview
Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol (CAS 70637-00-2), with molecular formula C12H14O3 and molecular weight 206.09 g/mol. IUPAC: 4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane.
Chemical Property Profile of Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol
Property Insights of Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol
The XLogP value of 1.8802 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol. With a topological polar surface area (TPSA) of 27.69 Ų, Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol 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 Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol?
The CAS number of Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol is 70637-00-2.
What is the molecular formula of Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol?
The molecular formula of Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol is C12H14O3.
What is the molecular weight of Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol?
The molecular weight of Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol is 206.09 g/mol.
Where can I buy Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol?
You can request a quote for Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol?
Yes, KEHONG BIO provides custom synthesis services for Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.