2-(1-Isocyanoethyl)-1,4-dimethylbenzene
TL;DR: 2-(1-Isocyanoethyl)-1,4-dimethylbenzene (CAS 1038810-51-3) is a chemical compound with molecular formula C11H13N and molecular weight 159.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1-isocyanoethyl)-1,4-dimethylbenzene
Also Known As: 2-(1-isocyanoethyl)-1,4-dimethylbenzene, 2-(1-isocyanoethyl)-1,4-dimethyl-benzene
| Molecular Formula | C11H13N |
|---|---|
| Molecular Weight | 159.10 g/mol |
| LogP | 3.28373 |
| Topological Polar Surface Area | 4.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 159.1048 |
| Heavy Atoms | 12 |
| Complexity | 320.26627 |
Chemical Identifiers
| CAS Number | 1038810-51-3 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C)C(C)[N+]#[C-] |
Product Overview
2-(1-Isocyanoethyl)-1,4-dimethylbenzene (CAS 1038810-51-3), with molecular formula C11H13N and molecular weight 159.10 g/mol. IUPAC: 2-(1-isocyanoethyl)-1,4-dimethylbenzene.
Chemical Property Profile of 2-(1-Isocyanoethyl)-1,4-dimethylbenzene
Property Insights of 2-(1-Isocyanoethyl)-1,4-dimethylbenzene
The XLogP value of 3.28373 indicates that 2-(1-Isocyanoethyl)-1,4-dimethylbenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 4.36 Ų, 2-(1-Isocyanoethyl)-1,4-dimethylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(1-Isocyanoethyl)-1,4-dimethylbenzene has 0 hydrogen bond donor(s) and 0 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-(1-Isocyanoethyl)-1,4-dimethylbenzene?
The CAS number of 2-(1-Isocyanoethyl)-1,4-dimethylbenzene is 1038810-51-3.
What is the molecular formula of 2-(1-Isocyanoethyl)-1,4-dimethylbenzene?
The molecular formula of 2-(1-Isocyanoethyl)-1,4-dimethylbenzene is C11H13N.
What is the molecular weight of 2-(1-Isocyanoethyl)-1,4-dimethylbenzene?
The molecular weight of 2-(1-Isocyanoethyl)-1,4-dimethylbenzene is 159.10 g/mol.
Where can I buy 2-(1-Isocyanoethyl)-1,4-dimethylbenzene?
You can request a quote for 2-(1-Isocyanoethyl)-1,4-dimethylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(1-Isocyanoethyl)-1,4-dimethylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 2-(1-Isocyanoethyl)-1,4-dimethylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.