4-Isocyanobutyric acid methyl ester
TL;DR: 4-Isocyanobutyric acid methyl ester (CAS 51642-06-9) is a chemical compound with molecular formula C6H9NO2 and molecular weight 127.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-isocyanobutanoate
Also Known As: Methyl 4-isocyanobutanoate, 4-Isocyanobutyric acid methyl ester, METHYL-4-ISOCYANOBUTYRATE, 4-ISOCYANOBUTYRICACIDMETHYLESTER, RefChem:293618
| Molecular Formula | C6H9NO2 |
|---|---|
| Molecular Weight | 127.06 g/mol |
| LogP | 0.85889 |
| Topological Polar Surface Area | 30.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 127.06333 |
| Heavy Atoms | 9 |
| Complexity | 125.50977 |
Chemical Identifiers
| CAS Number | 51642-06-9 |
|---|---|
| SMILES | COC(=O)CCC[N+]#[C-] |
Product Overview
4-Isocyanobutyric acid methyl ester (CAS 51642-06-9), with molecular formula C6H9NO2 and molecular weight 127.06 g/mol. IUPAC: methyl 4-isocyanobutanoate.
Chemical Property Profile of 4-Isocyanobutyric acid methyl ester
Property Insights of 4-Isocyanobutyric acid methyl ester
The XLogP value of 0.85889 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Isocyanobutyric acid methyl ester. With a topological polar surface area (TPSA) of 30.66 Ų, 4-Isocyanobutyric acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Isocyanobutyric acid methyl ester has 0 hydrogen bond donor(s) and 2 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 4-Isocyanobutyric acid methyl ester?
The CAS number of 4-Isocyanobutyric acid methyl ester is 51642-06-9.
What is the molecular formula of 4-Isocyanobutyric acid methyl ester?
The molecular formula of 4-Isocyanobutyric acid methyl ester is C6H9NO2.
What is the molecular weight of 4-Isocyanobutyric acid methyl ester?
The molecular weight of 4-Isocyanobutyric acid methyl ester is 127.06 g/mol.
Where can I buy 4-Isocyanobutyric acid methyl ester?
You can request a quote for 4-Isocyanobutyric acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isocyanobutyric acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Isocyanobutyric acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.