异硫氰酸丁氧羰基甲酯
TL;DR: 异硫氰酸丁氧羰基甲酯 (CAS 58511-01-6) is a chemical compound with molecular formula C7H11NO2S and molecular weight 173.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异硫氰酸丁氧羰基甲酯
butyl 2-isothiocyanatoacetate
Also Known As: butyl 2-isothiocyanatoacetate, Butoxycarbonylmethyl isothiocyanate, Isothiocyanic acid, carbobutoxymethyl ester, Butoxycarbonylmethylisothiocyanate, ISOTHIOCYANIC ACID, BUTOXYCARBONYLMETHYL ESTER
| Molecular Formula | C7H11NO2S |
|---|---|
| Molecular Weight | 173.05 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 173.05106 |
| Heavy Atoms | 11 |
| Complexity | 164.0 |
Chemical Identifiers
| CAS Number | 58511-01-6 |
|---|---|
| SMILES | CCCCOC(=O)CN=C=S |
| InChIKey | MYYTWKDSPBVFGF-UHFFFAOYSA-N |
Product Overview
异硫氰酸丁氧羰基甲酯 (CAS 58511-01-6), with molecular formula C7H11NO2S and molecular weight 173.05 g/mol. IUPAC: butyl 2-isothiocyanatoacetate.
Chemical Property Profile of 异硫氰酸丁氧羰基甲酯
Property Insights of 异硫氰酸丁氧羰基甲酯
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异硫氰酸丁氧羰基甲酯. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 异硫氰酸丁氧羰基甲酯. Following Lipinski's Rule of Five, 异硫氰酸丁氧羰基甲酯 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 异硫氰酸丁氧羰基甲酯?
The CAS number of 异硫氰酸丁氧羰基甲酯 is 58511-01-6.
What is the molecular formula of 异硫氰酸丁氧羰基甲酯?
The molecular formula of 异硫氰酸丁氧羰基甲酯 is C7H11NO2S.
What is the molecular weight of 异硫氰酸丁氧羰基甲酯?
The molecular weight of 异硫氰酸丁氧羰基甲酯 is 173.05 g/mol.
Where can I buy 异硫氰酸丁氧羰基甲酯?
You can request a quote for 异硫氰酸丁氧羰基甲酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异硫氰酸丁氧羰基甲酯?
Yes, KEHONG BIO provides custom synthesis services for 异硫氰酸丁氧羰基甲酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.