Ethyl 2-Isocyanato-4-Methylvalerate
TL;DR: Ethyl 2-Isocyanato-4-Methylvalerate (CAS 90609-13-5) is a chemical compound with molecular formula C9H15NO3 and molecular weight 185.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-isocyanato-4-methylpentanoate
Also Known As: Ethyl 2-Isocyanato-4-Methylvalerate, Ethyl 2-isocyanato-4-methylpentanoate, Ethyl N-(oxomethylidene)leucinate, Ethyl 2-isocyanato-4-methyl valerate, ethyl 2-isocyanato-4-methyl-valerate
| Molecular Formula | C9H15NO3 |
|---|---|
| Molecular Weight | 185.11 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 55.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 185.1052 |
| Heavy Atoms | 13 |
| Complexity | 207.0 |
Chemical Identifiers
| CAS Number | 90609-13-5 |
|---|---|
| SMILES | CCOC(=O)C(CC(C)C)N=C=O |
| InChIKey | SSTQICMSRVMLQN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2-Isocyanato-4-Methylvalerate (CAS 90609-13-5), with molecular formula C9H15NO3 and molecular weight 185.11 g/mol. IUPAC: ethyl 2-isocyanato-4-methylpentanoate.
Chemical Property Profile of Ethyl 2-Isocyanato-4-Methylvalerate
Property Insights of Ethyl 2-Isocyanato-4-Methylvalerate
The XLogP value of 3.2 indicates that Ethyl 2-Isocyanato-4-Methylvalerate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.7 Ų, Ethyl 2-Isocyanato-4-Methylvalerate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-Isocyanato-4-Methylvalerate has 0 hydrogen bond donor(s) and 4 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 Ethyl 2-Isocyanato-4-Methylvalerate?
The CAS number of Ethyl 2-Isocyanato-4-Methylvalerate is 90609-13-5.
What is the molecular formula of Ethyl 2-Isocyanato-4-Methylvalerate?
The molecular formula of Ethyl 2-Isocyanato-4-Methylvalerate is C9H15NO3.
What is the molecular weight of Ethyl 2-Isocyanato-4-Methylvalerate?
The molecular weight of Ethyl 2-Isocyanato-4-Methylvalerate is 185.11 g/mol.
Where can I buy Ethyl 2-Isocyanato-4-Methylvalerate?
You can request a quote for Ethyl 2-Isocyanato-4-Methylvalerate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-Isocyanato-4-Methylvalerate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-Isocyanato-4-Methylvalerate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.