4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate
TL;DR: 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate (CAS 111986-79-9) is a chemical compound with molecular formula C12H8BrN3O2 and molecular weight 304.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-bromo-2-(4-isocyanato-2-methylphenoxy)pyrimidine
Also Known As: 4-(5-bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate, 5-bromo-2-(4-isocyanato-2-methyl-phenoxy)pyrimidine
| Molecular Formula | C12H8BrN3O2 |
|---|---|
| Molecular Weight | 304.98 g/mol |
| LogP | 3.30712 |
| Topological Polar Surface Area | 64.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 304.97998 |
| Heavy Atoms | 18 |
| Complexity | 607.2196 |
Chemical Identifiers
| CAS Number | 111986-79-9 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)N=C=O)OC2=NC=C(C=N2)Br |
Product Overview
4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate (CAS 111986-79-9), with molecular formula C12H8BrN3O2 and molecular weight 304.98 g/mol. IUPAC: 5-bromo-2-(4-isocyanato-2-methylphenoxy)pyrimidine.
Chemical Property Profile of 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate
Property Insights of 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate
The XLogP value of 3.30712 indicates that 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 64.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate. Following Lipinski's Rule of Five, 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate has 0 hydrogen bond donor(s) and 5 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 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate?
The CAS number of 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate is 111986-79-9.
What is the molecular formula of 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate?
The molecular formula of 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate is C12H8BrN3O2.
What is the molecular weight of 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate?
The molecular weight of 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate is 304.98 g/mol.
Where can I buy 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate?
You can request a quote for 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-(5-Bromo-2-pyrimidinyloxy)-3-methylphenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.