Methyl 5-cyano-2-methylbenzoate
TL;DR: Methyl 5-cyano-2-methylbenzoate (CAS 141856-12-4) is a chemical compound with molecular formula C10H9NO2 and molecular weight 175.06332 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 5-cyano-2-methylbenzoate
Also Known As: Methyl 5-cyano-2-methylbenzoate, 5-Cyano-2-methyl-benzoic acid methyl ester, Methyl 4-cyano-o-toluate, Benzoic acid, 5-cyano-2-methyl-, methyl ester, Methyl 5-cyano-2-methyl-benzoate
Technical Specifications
| Molecular Formula | C10H9NO2 |
| Molecular Weight | 175.06332 g/mol |
| XLogP | 2.5 |
| Topological Polar Surface Area (TPSA) | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 175.06332 Da |
| Heavy Atoms | 13 |
| Complexity | 241.0 |
| SMILES | CC1=C(C=C(C=C1)C#N)C(=O)OC |
| InChIKey | NLJITVMSLMNYSZ-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 5-cyano-2-methylbenzoate
Property Insights of Methyl 5-cyano-2-methylbenzoate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 5-cyano-2-methylbenzoate. With a topological polar surface area (TPSA) of 50.1 Ų, Methyl 5-cyano-2-methylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 5-cyano-2-methylbenzoate 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
What is the CAS number of Methyl 5-cyano-2-methylbenzoate?
The CAS number of Methyl 5-cyano-2-methylbenzoate is 141856-12-4.
What is the molecular formula of Methyl 5-cyano-2-methylbenzoate?
The molecular formula of Methyl 5-cyano-2-methylbenzoate is C10H9NO2.
What is the molecular weight of Methyl 5-cyano-2-methylbenzoate?
The molecular weight of Methyl 5-cyano-2-methylbenzoate is 175.06332 g/mol.
Where can I buy Methyl 5-cyano-2-methylbenzoate?
You can request a quote for Methyl 5-cyano-2-methylbenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 5-cyano-2-methylbenzoate?
Yes, CoreyChem provides custom synthesis services for Methyl 5-cyano-2-methylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.