Methyl 2-isocyano-3-methylbenzoate
TL;DR: Methyl 2-isocyano-3-methylbenzoate (CAS 1030269-16-9) 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 2-isocyano-3-methylbenzoate
Also Known As: methyl 2-isocyano-3-methylbenzoate, Methyl-2-isocyano-3-methylbenzoate, methyl-2-isocyano-3-methyl-benzoate, Methyl 2-isocyano-3-methyl-benzoate
Technical Specifications
| Molecular Formula | C10H9NO2 |
| Molecular Weight | 175.06332 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 30.7 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(=CC=C1)C(=O)OC)[N+]#[C-] |
| InChIKey | BQTZWEAFFPIYOE-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 2-isocyano-3-methylbenzoate
Property Insights of Methyl 2-isocyano-3-methylbenzoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-isocyano-3-methylbenzoate. With a topological polar surface area (TPSA) of 30.7 Ų, Methyl 2-isocyano-3-methylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-isocyano-3-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 2-isocyano-3-methylbenzoate?
The CAS number of Methyl 2-isocyano-3-methylbenzoate is 1030269-16-9.
What is the molecular formula of Methyl 2-isocyano-3-methylbenzoate?
The molecular formula of Methyl 2-isocyano-3-methylbenzoate is C10H9NO2.
What is the molecular weight of Methyl 2-isocyano-3-methylbenzoate?
The molecular weight of Methyl 2-isocyano-3-methylbenzoate is 175.06332 g/mol.
Where can I buy Methyl 2-isocyano-3-methylbenzoate?
You can request a quote for Methyl 2-isocyano-3-methylbenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 2-isocyano-3-methylbenzoate?
Yes, CoreyChem provides custom synthesis services for Methyl 2-isocyano-3-methylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.