Dimethyl 5-isocyanatoisophthalate
TL;DR: Dimethyl 5-isocyanatoisophthalate (CAS 46828-05-1) is a chemical compound with molecular formula C11H9NO5 and molecular weight 235.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 5-isocyanatobenzene-1,3-dicarboxylate
Also Known As: Dimethyl 5-isocyanatoisophthalate, dimethyl 5-isocyanatobenzene-1,3-dicarboxylate, 3,5-BIS(METHOXYCARBONYL)PHENYLISOCYANATE, Dimethyl 5-isocyanatoisophthalate, 98%, 3,5-bis(methoxycarbonyl)phenyl isocyanate
| Molecular Formula | C11H9NO5 |
|---|---|
| Molecular Weight | 235.05 g/mol |
| LogP | 1.2271 |
| Topological Polar Surface Area | 82.03 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 235.04807 |
| Heavy Atoms | 17 |
| Complexity | 468.33328 |
Chemical Identifiers
| CAS Number | 46828-05-1 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)N=C=O)C(=O)OC |
Product Overview
Dimethyl 5-isocyanatoisophthalate (CAS 46828-05-1), with molecular formula C11H9NO5 and molecular weight 235.05 g/mol. IUPAC: dimethyl 5-isocyanatobenzene-1,3-dicarboxylate.
Chemical Property Profile of Dimethyl 5-isocyanatoisophthalate
Property Insights of Dimethyl 5-isocyanatoisophthalate
The XLogP value of 1.2271 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 5-isocyanatoisophthalate. The TPSA of 82.03 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl 5-isocyanatoisophthalate. Following Lipinski's Rule of Five, Dimethyl 5-isocyanatoisophthalate has 0 hydrogen bond donor(s) and 6 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 Dimethyl 5-isocyanatoisophthalate?
The CAS number of Dimethyl 5-isocyanatoisophthalate is 46828-05-1.
What is the molecular formula of Dimethyl 5-isocyanatoisophthalate?
The molecular formula of Dimethyl 5-isocyanatoisophthalate is C11H9NO5.
What is the molecular weight of Dimethyl 5-isocyanatoisophthalate?
The molecular weight of Dimethyl 5-isocyanatoisophthalate is 235.05 g/mol.
Where can I buy Dimethyl 5-isocyanatoisophthalate?
You can request a quote for Dimethyl 5-isocyanatoisophthalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 5-isocyanatoisophthalate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 5-isocyanatoisophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.