Methyl 6-isocyanatohexanoate
TL;DR: Methyl 6-isocyanatohexanoate (CAS 29640-13-9) 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 6-isocyanatohexanoate
Also Known As: methyl 6-isocyanatohexanoate, 6-Isocyanato-hexanoic acid methyl ester, methyl6-isocyanatohexanoate, 980-619-9, RefChem:817419
| Molecular Formula | C8H13NO3 |
|---|---|
| Molecular Weight | 171.09 g/mol |
| LogP | 1.0556 |
| Topological Polar Surface Area | 55.73 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 171.08954 |
| Heavy Atoms | 12 |
| Complexity | 173.14178 |
Chemical Identifiers
| CAS Number | 29640-13-9 |
|---|---|
| SMILES | COC(=O)CCCCCN=C=O |
Product Overview
Methyl 6-isocyanatohexanoate (CAS 29640-13-9), with molecular formula C8H13NO3 and molecular weight 171.09 g/mol. IUPAC: methyl 6-isocyanatohexanoate.
Chemical Property Profile of Methyl 6-isocyanatohexanoate
Property Insights of Methyl 6-isocyanatohexanoate
The XLogP value of 1.0556 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 6-isocyanatohexanoate. With a topological polar surface area (TPSA) of 55.73 Ų, Methyl 6-isocyanatohexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 6-isocyanatohexanoate 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 6-isocyanatohexanoate?
The CAS number of Methyl 6-isocyanatohexanoate is 29640-13-9.
What is the molecular formula of Methyl 6-isocyanatohexanoate?
The molecular formula of Methyl 6-isocyanatohexanoate is C8H13NO3.
What is the molecular weight of Methyl 6-isocyanatohexanoate?
The molecular weight of Methyl 6-isocyanatohexanoate is 171.09 g/mol.
Where can I buy Methyl 6-isocyanatohexanoate?
You can request a quote for Methyl 6-isocyanatohexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 6-isocyanatohexanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 6-isocyanatohexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.