tert-butyl (2S)-2-isocyanatopropanoate
TL;DR: tert-butyl (2S)-2-isocyanatopropanoate (CAS 220442-61-5) 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.
tert-butyl (2S)-2-isocyanatopropanoate
Also Known As: tert-butyl (2S)-2-isocyanatopropanoate
| Molecular Formula | C8H13NO3 |
|---|---|
| Molecular Weight | 171.09 g/mol |
| LogP | 1.0524 |
| Topological Polar Surface Area | 55.73 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 171.08954 |
| Heavy Atoms | 12 |
| Complexity | 210.83308 |
Chemical Identifiers
| CAS Number | 220442-61-5 |
|---|---|
| SMILES | C[C@@H](C(=O)OC(C)(C)C)N=C=O |
Product Overview
tert-butyl (2S)-2-isocyanatopropanoate (CAS 220442-61-5), with molecular formula C8H13NO3 and molecular weight 171.09 g/mol. IUPAC: tert-butyl (2S)-2-isocyanatopropanoate.
Chemical Property Profile of tert-butyl (2S)-2-isocyanatopropanoate
Property Insights of tert-butyl (2S)-2-isocyanatopropanoate
The XLogP value of 1.0524 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-butyl (2S)-2-isocyanatopropanoate. With a topological polar surface area (TPSA) of 55.73 Ų, tert-butyl (2S)-2-isocyanatopropanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-butyl (2S)-2-isocyanatopropanoate 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 tert-butyl (2S)-2-isocyanatopropanoate?
The CAS number of tert-butyl (2S)-2-isocyanatopropanoate is 220442-61-5.
What is the molecular formula of tert-butyl (2S)-2-isocyanatopropanoate?
The molecular formula of tert-butyl (2S)-2-isocyanatopropanoate is C8H13NO3.
What is the molecular weight of tert-butyl (2S)-2-isocyanatopropanoate?
The molecular weight of tert-butyl (2S)-2-isocyanatopropanoate is 171.09 g/mol.
Where can I buy tert-butyl (2S)-2-isocyanatopropanoate?
You can request a quote for tert-butyl (2S)-2-isocyanatopropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-butyl (2S)-2-isocyanatopropanoate?
Yes, KEHONG BIO provides custom synthesis services for tert-butyl (2S)-2-isocyanatopropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.