1-Ethyl-2,2,2-d3-4-methylbenzene
TL;DR: 1-Ethyl-2,2,2-d3-4-methylbenzene (CAS 940-73-8) is a chemical compound with molecular formula C9H12 and molecular weight 123.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methyl-4-(2,2,2-trideuterioethyl)benzene
Also Known As: 4-Ethyltoluene, 1-Ethyl-2,2,2-d3-4-methylbenzene, Toluene, p-ethyl-2,2,2-d3-, 1-methyl-4-(2,2,2-trideuterioethyl)benzene, Benzene, 1-(ethyl-2,2,2-d3)-4-methyl-
| Molecular Formula | C9H12 |
|---|---|
| Molecular Weight | 123.11 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 123.11273 |
| Heavy Atoms | 9 |
| Complexity | 68.0 |
Chemical Identifiers
| CAS Number | 940-73-8 |
|---|---|
| SMILES | [2H]C([2H])([2H])CC1=CC=C(C=C1)C |
| InChIKey | JRLPEMVDPFPYPJ-FIBGUPNXSA-N |
Product Overview
1-Ethyl-2,2,2-d3-4-methylbenzene (CAS 940-73-8), with molecular formula C9H12 and molecular weight 123.11 g/mol. IUPAC: 1-methyl-4-(2,2,2-trideuterioethyl)benzene.
Chemical Property Profile of 1-Ethyl-2,2,2-d3-4-methylbenzene
Property Insights of 1-Ethyl-2,2,2-d3-4-methylbenzene
The XLogP value of 3.6 indicates that 1-Ethyl-2,2,2-d3-4-methylbenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, 1-Ethyl-2,2,2-d3-4-methylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Ethyl-2,2,2-d3-4-methylbenzene 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 1-Ethyl-2,2,2-d3-4-methylbenzene?
The CAS number of 1-Ethyl-2,2,2-d3-4-methylbenzene is 940-73-8.
What is the molecular formula of 1-Ethyl-2,2,2-d3-4-methylbenzene?
The molecular formula of 1-Ethyl-2,2,2-d3-4-methylbenzene is C9H12.
What is the molecular weight of 1-Ethyl-2,2,2-d3-4-methylbenzene?
The molecular weight of 1-Ethyl-2,2,2-d3-4-methylbenzene is 123.11 g/mol.
Where can I buy 1-Ethyl-2,2,2-d3-4-methylbenzene?
You can request a quote for 1-Ethyl-2,2,2-d3-4-methylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Ethyl-2,2,2-d3-4-methylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Ethyl-2,2,2-d3-4-methylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.