Methyl 2-isocyano-4-methylpentanoate
TL;DR: Methyl 2-isocyano-4-methylpentanoate (CAS 158340-98-8) is a chemical compound with molecular formula C8H13NO2 and molecular weight 155.09464 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-isocyano-4-methylpentanoate
Also Known As: methyl 2-isocyano-4-methylpentanoate, Methyl 2-isocyano-4-methyl-pentanoate, 2-Isocyano-4-methylpentanoic acid methyl ester, 4-Methyl-2-isocyanovaleric acid methyl ester, J1.684.991J
Technical Specifications
| Molecular Formula | C8H13NO2 |
| Molecular Weight | 155.09464 g/mol |
| XLogP | 1.7 |
| Topological Polar Surface Area (TPSA) | 30.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 155.09464 Da |
| Heavy Atoms | 11 |
| Complexity | 178.0 |
| SMILES | CC(C)CC(C(=O)OC)[N+]#[C-] |
| InChIKey | ZWTPUHSQAWCFFP-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 2-isocyano-4-methylpentanoate
Property Insights of Methyl 2-isocyano-4-methylpentanoate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-isocyano-4-methylpentanoate. With a topological polar surface area (TPSA) of 30.7 Ų, Methyl 2-isocyano-4-methylpentanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-isocyano-4-methylpentanoate 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-4-methylpentanoate?
The CAS number of Methyl 2-isocyano-4-methylpentanoate is 158340-98-8.
What is the molecular formula of Methyl 2-isocyano-4-methylpentanoate?
The molecular formula of Methyl 2-isocyano-4-methylpentanoate is C8H13NO2.
What is the molecular weight of Methyl 2-isocyano-4-methylpentanoate?
The molecular weight of Methyl 2-isocyano-4-methylpentanoate is 155.09464 g/mol.
Where can I buy Methyl 2-isocyano-4-methylpentanoate?
You can request a quote for Methyl 2-isocyano-4-methylpentanoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 2-isocyano-4-methylpentanoate?
Yes, CoreyChem provides custom synthesis services for Methyl 2-isocyano-4-methylpentanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.