Benzyl 2-isocyanoacetate
TL;DR: Benzyl 2-isocyanoacetate (CAS 41995-26-0) is a chemical compound with molecular formula C10H9NO2 and molecular weight 175.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2-isocyanoacetate
Also Known As: Benzyl 2-isocyanoacetate, benzyl isocyanoacetate, Isocyanoacetic acid benzyl ester, Acetic acid, isocyano-, phenylmethyl ester, Acetic acid, 2-isocyano-, phenylmethyl ester
| Molecular Formula | C10H9NO2 |
|---|---|
| Molecular Weight | 175.06 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 30.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 175.06332 |
| Heavy Atoms | 13 |
| Complexity | 210.0 |
Chemical Identifiers
| CAS Number | 41995-26-0 |
|---|---|
| SMILES | [C-]#[N+]CC(=O)OCC1=CC=CC=C1 |
| InChIKey | KEIDMGYNZDOOBR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzyl 2-isocyanoacetate (CAS 41995-26-0), with molecular formula C10H9NO2 and molecular weight 175.06 g/mol. IUPAC: benzyl 2-isocyanoacetate.
Chemical Property Profile of Benzyl 2-isocyanoacetate
Property Insights of Benzyl 2-isocyanoacetate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl 2-isocyanoacetate. With a topological polar surface area (TPSA) of 30.7 Ų, Benzyl 2-isocyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzyl 2-isocyanoacetate has 0 hydrogen bond donor(s) and 3 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 Benzyl 2-isocyanoacetate?
The CAS number of Benzyl 2-isocyanoacetate is 41995-26-0.
What is the molecular formula of Benzyl 2-isocyanoacetate?
The molecular formula of Benzyl 2-isocyanoacetate is C10H9NO2.
What is the molecular weight of Benzyl 2-isocyanoacetate?
The molecular weight of Benzyl 2-isocyanoacetate is 175.06 g/mol.
Where can I buy Benzyl 2-isocyanoacetate?
You can request a quote for Benzyl 2-isocyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl 2-isocyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl 2-isocyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.