Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester
TL;DR: Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester (CAS 39570-63-3) 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-4-methylpentanoate
Also Known As: methyl 2-isocyanato-4-methylpentanoate, Methyl N-(oxomethylidene)leucinate, Methyl N-(oxomethylene)-L-leucinate, methyl 2-isocyanato-4-methyl-pentanoate, Methyl (S)-(-)-2-Isocyanato-4-methylvalerate
| 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 | 194.47966 |
Chemical Identifiers
| CAS Number | 39570-63-3 |
|---|---|
| SMILES | CC(C)CC(C(=O)OC)N=C=O |
Product Overview
Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester (CAS 39570-63-3), with molecular formula C8H13NO3 and molecular weight 171.09 g/mol. IUPAC: methyl 2-isocyanato-4-methylpentanoate.
Chemical Property Profile of Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester
Property Insights of Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester
The XLogP value of 0.9099 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester. With a topological polar surface area (TPSA) of 55.73 Ų, Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester 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 Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester?
The CAS number of Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester is 39570-63-3.
What is the molecular formula of Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester?
The molecular formula of Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester is C8H13NO3.
What is the molecular weight of Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester?
The molecular weight of Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester is 171.09 g/mol.
Where can I buy Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester?
You can request a quote for Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.