1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate
TL;DR: 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate (CAS 65105-00-2) is a chemical compound with molecular formula C22H22N4O6 and molecular weight 438.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[3-(isocyanatomethyl)phenyl]carbamoyloxy]butyl N-[3-(isocyanatomethyl)phenyl]carbamate
Also Known As: butane-1,3-diyl bis{[3-(isocyanatomethyl)phenyl]carbamate}, 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate, 1,3-Butanediol, toluene 2,4-diisocyanate urethane (1:2), 1-methylpropane-1,3-diyl bis[(3-isocyanatomethylphenyl)carbamate, Carbamic acid, (3-isocyanatomethylphenyl)-, 1-methyl-1,3-propanediyl ester
| Molecular Formula | C22H22N4O6 |
|---|---|
| Molecular Weight | 438.15 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 136.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 12 |
| Exact Mass | 438.15393 |
| Heavy Atoms | 32 |
| Complexity | 705.0 |
Chemical Identifiers
| CAS Number | 65105-00-2 |
|---|---|
| SMILES | CC(CCOC(=O)NC1=CC=CC(=C1)CN=C=O)OC(=O)NC2=CC=CC(=C2)CN=C=O |
| InChIKey | MBABXWXSNOGEQB-UHFFFAOYSA-N |
Product Overview
1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate (CAS 65105-00-2), with molecular formula C22H22N4O6 and molecular weight 438.15 g/mol. IUPAC: 3-[[3-(isocyanatomethyl)phenyl]carbamoyloxy]butyl N-[3-(isocyanatomethyl)phenyl]carbamate.
Chemical Property Profile of 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate
Property Insights of 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate
The XLogP value of 5.0 indicates that 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 136.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate. Following Lipinski's Rule of Five, 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate has 2 hydrogen bond donor(s) and 8 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-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate?
The CAS number of 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate is 65105-00-2.
What is the molecular formula of 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate?
The molecular formula of 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate is C22H22N4O6.
What is the molecular weight of 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate?
The molecular weight of 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate is 438.15 g/mol.
Where can I buy 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate?
You can request a quote for 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate?
Yes, KEHONG BIO provides custom synthesis services for 1-Methyl-1,3-propanediyl(5-isocyanato-2(or 4)-methylphenyl)carbamate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.