o-Toluic acid, alpha-(3,4-dimethylbenzoyl)-
TL;DR: o-Toluic acid, alpha-(3,4-dimethylbenzoyl)- (CAS 50439-02-6) is a chemical compound with molecular formula C17H16O3 and molecular weight 268.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]benzoic acid
Also Known As: o-Toluic acid, alpha-(3,4-dimethylbenzoyl)-, 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]benzoic acid, alpha-(3,4-Dimethylbenzoyl)-o-toluic acid, 3,4-Dimethyldesoxybenzoin-2'-carbonsaeure, Acide (dimethyl-3'4' benzoyl) alpha-orthotoluique
| Molecular Formula | C17H16O3 |
|---|---|
| Molecular Weight | 268.11 g/mol |
| LogP | 3.42704 |
| Topological Polar Surface Area | 54.37 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 268.10995 |
| Heavy Atoms | 20 |
| Complexity | 671.68536 |
Chemical Identifiers
| CAS Number | 50439-02-6 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C(=O)CC2=CC=CC=C2C(=O)O)C |
Product Overview
o-Toluic acid, alpha-(3,4-dimethylbenzoyl)- (CAS 50439-02-6), with molecular formula C17H16O3 and molecular weight 268.11 g/mol. IUPAC: 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]benzoic acid.
Chemical Property Profile of o-Toluic acid, alpha-(3,4-dimethylbenzoyl)-
Property Insights of o-Toluic acid, alpha-(3,4-dimethylbenzoyl)-
The XLogP value of 3.42704 indicates that o-Toluic acid, alpha-(3,4-dimethylbenzoyl)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.37 Ų, o-Toluic acid, alpha-(3,4-dimethylbenzoyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, o-Toluic acid, alpha-(3,4-dimethylbenzoyl)- has 1 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 o-Toluic acid, alpha-(3,4-dimethylbenzoyl)-?
The CAS number of o-Toluic acid, alpha-(3,4-dimethylbenzoyl)- is 50439-02-6.
What is the molecular formula of o-Toluic acid, alpha-(3,4-dimethylbenzoyl)-?
The molecular formula of o-Toluic acid, alpha-(3,4-dimethylbenzoyl)- is C17H16O3.
What is the molecular weight of o-Toluic acid, alpha-(3,4-dimethylbenzoyl)-?
The molecular weight of o-Toluic acid, alpha-(3,4-dimethylbenzoyl)- is 268.11 g/mol.
Where can I buy o-Toluic acid, alpha-(3,4-dimethylbenzoyl)-?
You can request a quote for o-Toluic acid, alpha-(3,4-dimethylbenzoyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for o-Toluic acid, alpha-(3,4-dimethylbenzoyl)-?
Yes, KEHONG BIO provides custom synthesis services for o-Toluic acid, alpha-(3,4-dimethylbenzoyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.