Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate
TL;DR: Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate (CAS 98991-84-5) is a chemical compound with molecular formula C20H20BrNO3 and molecular weight 401.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[cyano-(3-phenoxyphenyl)methyl] 2-bromo-3,3-dimethylbutanoate
Also Known As: Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate, [cyano-(3-phenoxyphenyl)methyl] 2-bromo-3,3-dimethylbutanoate, [cyano-(3-phenoxyphenyl)methyl] 2-bromo-3,3-dimethyl-butanoate
| Molecular Formula | C20H20BrNO3 |
|---|---|
| Molecular Weight | 401.06 g/mol |
| LogP | 6.1 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 401.06265 |
| Heavy Atoms | 25 |
| Complexity | 487.0 |
Chemical Identifiers
| CAS Number | 98991-84-5 |
|---|---|
| SMILES | CC(C)(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)Br |
| InChIKey | HLGRWQUGNQBABC-UHFFFAOYSA-N |
Product Overview
Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate (CAS 98991-84-5), with molecular formula C20H20BrNO3 and molecular weight 401.06 g/mol. IUPAC: [cyano-(3-phenoxyphenyl)methyl] 2-bromo-3,3-dimethylbutanoate.
Chemical Property Profile of Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate
Property Insights of Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate
The XLogP value of 6.1 indicates that Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.3 Ų, Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate?
The CAS number of Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate is 98991-84-5.
What is the molecular formula of Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate?
The molecular formula of Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate is C20H20BrNO3.
What is the molecular weight of Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate?
The molecular weight of Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate is 401.06 g/mol.
Where can I buy Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate?
You can request a quote for Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate?
Yes, KEHONG BIO provides custom synthesis services for Cyano(3-phenoxyphenyl)methyl 2-bromo-3,3-dimethylbutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.