2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone
TL;DR: 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone (CAS 67685-95-4) is a chemical compound with molecular formula C8H13N3O and molecular weight 167.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-isocyano-1-(4-methylpiperazin-1-yl)ethanone
Also Known As: 2-isocyano-1-(4-methylpiperazin-1-yl)ethanone, N-Methylpiperazino-isocyano-acetamide, 2-isocyano-1-(4-methylpiperazin-1-yl)ethan-1-one, 2-isocyano-1-(4-methyl-1-piperazinyl)Ethanone, 2-Isocyano-1-(4-methyl-piperazin-1-yl)-ethanone
| Molecular Formula | C8H13N3O |
|---|---|
| Molecular Weight | 167.11 g/mol |
| LogP | -0.6 |
| Topological Polar Surface Area | 27.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 167.10587 |
| Heavy Atoms | 12 |
| Complexity | 210.0 |
Chemical Identifiers
| CAS Number | 67685-95-4 |
|---|---|
| SMILES | CN1CCN(CC1)C(=O)C[N+]#[C-] |
| InChIKey | MILFKCBKYQQRHW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone (CAS 67685-95-4), with molecular formula C8H13N3O and molecular weight 167.11 g/mol. IUPAC: 2-isocyano-1-(4-methylpiperazin-1-yl)ethanone.
Chemical Property Profile of 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone
Property Insights of 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone
The XLogP value of -0.6 indicates that 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 27.9 Ų, 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone 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-Isocyano-1-(4-methylpiperazin-1-yl)ethanone?
The CAS number of 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone is 67685-95-4.
What is the molecular formula of 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone?
The molecular formula of 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone is C8H13N3O.
What is the molecular weight of 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone?
The molecular weight of 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone is 167.11 g/mol.
Where can I buy 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone?
You can request a quote for 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-Isocyano-1-(4-methylpiperazin-1-yl)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.