Methyl 2-isocyanato-3-methyl-pentanoate
TL;DR: Methyl 2-isocyanato-3-methyl-pentanoate (CAS 120219-17-2) is a chemical compound with molecular formula C8H13NO3 and molecular weight 171.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-isocyanato-3-methylpentanoate
Also Known As: methyl 2-isocyanato-3-methylpentanoate, Methyl N-(oxomethylene)-L-isoleucinate, methyl 2-isocyanato-3-methyl-pentanoate, (2S,3S)-methyl 2-isocyanato-3-methylpentanoate, (2S,3S)-2-Isocyanato-3-methylvaleric Acid Methyl Ester
| Molecular Formula | C8H13NO3 |
|---|---|
| Molecular Weight | 171.09 g/mol |
| LogP | 0.9099 |
| Topological Polar Surface Area | 55.73 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 171.08954 |
| Heavy Atoms | 12 |
| Complexity | 196.47966 |
Chemical Identifiers
| CAS Number | 120219-17-2 |
|---|---|
| SMILES | CCC(C)C(C(=O)OC)N=C=O |
Product Overview
Methyl 2-isocyanato-3-methyl-pentanoate (CAS 120219-17-2), with molecular formula C8H13NO3 and molecular weight 171.09 g/mol. IUPAC: methyl 2-isocyanato-3-methylpentanoate.
Chemical Property Profile of Methyl 2-isocyanato-3-methyl-pentanoate
Property Insights of Methyl 2-isocyanato-3-methyl-pentanoate
The XLogP value of 0.9099 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-isocyanato-3-methyl-pentanoate. With a topological polar surface area (TPSA) of 55.73 Ų, Methyl 2-isocyanato-3-methyl-pentanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-isocyanato-3-methyl-pentanoate 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 Methyl 2-isocyanato-3-methyl-pentanoate?
The CAS number of Methyl 2-isocyanato-3-methyl-pentanoate is 120219-17-2.
What is the molecular formula of Methyl 2-isocyanato-3-methyl-pentanoate?
The molecular formula of Methyl 2-isocyanato-3-methyl-pentanoate is C8H13NO3.
What is the molecular weight of Methyl 2-isocyanato-3-methyl-pentanoate?
The molecular weight of Methyl 2-isocyanato-3-methyl-pentanoate is 171.09 g/mol.
Where can I buy Methyl 2-isocyanato-3-methyl-pentanoate?
You can request a quote for Methyl 2-isocyanato-3-methyl-pentanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-isocyanato-3-methyl-pentanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-isocyanato-3-methyl-pentanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.