NCIStruc1_000571
TL;DR: NCIStruc1_000571 (CAS 76676-34-1) is a chemical compound with molecular formula C23H31Br2NO2 and molecular weight 511.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-bromo-6-[[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methyl-methylamino]methyl]-4-tert-butylphenol
Also Known As: NCIStruc1_000571, NCIStruc2_001216, NCI60_004172, 2-bromo-6-(((3-bromo-5-tert-butyl-2-hydroxybenzyl)(methyl)amino)methyl)-4-tert-butylphenol, 2-bromo-6-[[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methyl-met
| Molecular Formula | C23H31Br2NO2 |
|---|---|
| Molecular Weight | 511.07 g/mol |
| LogP | 7.3 |
| Topological Polar Surface Area | 43.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 511.07214 |
| Heavy Atoms | 28 |
| Complexity | 458.0 |
Chemical Identifiers
| CAS Number | 76676-34-1 |
|---|---|
| SMILES | CC(C)(C)C1=CC(=C(C(=C1)Br)O)CN(C)CC2=C(C(=CC(=C2)C(C)(C)C)Br)O |
| InChIKey | PYYGJCYIQDJBDR-UHFFFAOYSA-N |
Product Overview
NCIStruc1_000571 (CAS 76676-34-1), with molecular formula C23H31Br2NO2 and molecular weight 511.07 g/mol. IUPAC: 2-bromo-6-[[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methyl-methylamino]methyl]-4-tert-butylphenol.
Chemical Property Profile of NCIStruc1_000571
Property Insights of NCIStruc1_000571
The XLogP value of 7.3 indicates that NCIStruc1_000571 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.7 Ų, NCIStruc1_000571 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, NCIStruc1_000571 has 2 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of NCIStruc1_000571?
The CAS number of NCIStruc1_000571 is 76676-34-1.
What is the molecular formula of NCIStruc1_000571?
The molecular formula of NCIStruc1_000571 is C23H31Br2NO2.
What is the molecular weight of NCIStruc1_000571?
The molecular weight of NCIStruc1_000571 is 511.07 g/mol.
Where can I buy NCIStruc1_000571?
You can request a quote for NCIStruc1_000571 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCIStruc1_000571?
Yes, KEHONG BIO provides custom synthesis services for NCIStruc1_000571 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.