2-Cyanopropan-2-yl acetate
TL;DR: 2-Cyanopropan-2-yl acetate (CAS 635-36-9) 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.
2-cyanopropan-2-yl acetate
Also Known As: 2-cyanopropan-2-yl acetate, NCIOpen2_000585, 2-Acetoxy-2-methylpropanenitrile, 1-Cyano-1-methylethyl acetate, Propanenitrile,2-(acetyloxy)-2-methyl-
| Molecular Formula | C6H9NO2 |
|---|---|
| Molecular Weight | 127.06 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 127.06333 |
| Heavy Atoms | 9 |
| Complexity | 163.0 |
Chemical Identifiers
| CAS Number | 635-36-9 |
|---|---|
| SMILES | CC(=O)OC(C)(C)C#N |
| InChIKey | HKVILHAAOOLAEZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Cyanopropan-2-yl acetate (CAS 635-36-9), with molecular formula C6H9NO2 and molecular weight 127.06 g/mol. IUPAC: 2-cyanopropan-2-yl acetate.
Chemical Property Profile of 2-Cyanopropan-2-yl acetate
Property Insights of 2-Cyanopropan-2-yl acetate
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Cyanopropan-2-yl acetate. With a topological polar surface area (TPSA) of 50.1 Ų, 2-Cyanopropan-2-yl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Cyanopropan-2-yl acetate 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 2-Cyanopropan-2-yl acetate?
The CAS number of 2-Cyanopropan-2-yl acetate is 635-36-9.
What is the molecular formula of 2-Cyanopropan-2-yl acetate?
The molecular formula of 2-Cyanopropan-2-yl acetate is C6H9NO2.
What is the molecular weight of 2-Cyanopropan-2-yl acetate?
The molecular weight of 2-Cyanopropan-2-yl acetate is 127.06 g/mol.
Where can I buy 2-Cyanopropan-2-yl acetate?
You can request a quote for 2-Cyanopropan-2-yl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Cyanopropan-2-yl acetate?
Yes, KEHONG BIO provides custom synthesis services for 2-Cyanopropan-2-yl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.