Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol
TL;DR: Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol (CAS 70637-01-3) is a chemical compound with molecular formula C15H20O3 and molecular weight 248.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-butyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
Also Known As: 2,6,7-Trioxabicyclo(2.2.2)octane, 4-butyl-1-phenyl-, Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol, 4-BUTYL-1-PHENYL-2,6,7-TRIOXABICYCLO[2.2.2]OCTANE, 1-butyl-4-phenyl-3,5,8-trioxabicyclo[2.2.2]octane, 2,6,7-Trioxabicyclo[2.2.2]octane, 4-butyl-1-phenyl-
| Molecular Formula | C15H20O3 |
|---|---|
| Molecular Weight | 248.14 g/mol |
| LogP | 3.0505 |
| Topological Polar Surface Area | 27.69 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 248.14125 |
| Heavy Atoms | 18 |
| Complexity | 376.93024 |
Chemical Identifiers
| CAS Number | 70637-01-3 |
|---|---|
| SMILES | CCCCC12COC(OC1)(OC2)C3=CC=CC=C3 |
Product Overview
Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol (CAS 70637-01-3), with molecular formula C15H20O3 and molecular weight 248.14 g/mol. IUPAC: 4-butyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane.
Chemical Property Profile of Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol
Property Insights of Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol
The XLogP value of 3.0505 indicates that Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 27.69 Ų, Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-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-butyl-2-(hydroxymethyl)-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-butyl-2-(hydroxymethyl)-1,3-propanediol?
The CAS number of Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol is 70637-01-3.
What is the molecular formula of Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol?
The molecular formula of Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol is C15H20O3.
What is the molecular weight of Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol?
The molecular weight of Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol is 248.14 g/mol.
Where can I buy Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol?
You can request a quote for Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-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-butyl-2-(hydroxymethyl)-1,3-propanediol?
Yes, KEHONG BIO provides custom synthesis services for Orthobenzoic acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.