2-Chlorohistidine
TL;DR: 2-Chlorohistidine (CAS 126661-37-8) is a chemical compound with molecular formula C28H36N2O7 and molecular weight 512.25226 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(E)-but-2-enedioic acid;1-(tert-butylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]-5-methoxyphenoxy]propan-2-ol
Also Known As: 2-Chlorohistidine, 1-(2-((4-(Dimethylamino)phenyl)ethynyl)-5-methoxyphenoxy)-3-(t-butylamino)-2-propanol fumarate, 2-Propanol, 1-(2-((4-(dimethylamino)phenyl)ethynyl)-5-methoxyphenoxy)-3-((1,1-dimethylethyl)amino)-, (E)-2-butenedioate, (E)-but-2-enedioic acid; 1-(tert-butylamino)-3-[2-[2-(4-dimethylaminophenyl)ethynyl]-5-methoxyphenoxy]propan-2-ol
Technical Specifications
| Molecular Formula | C28H36N2O7 |
| Molecular Weight | 512.25226 g/mol |
| XLogP | 3.0006 |
| Topological Polar Surface Area (TPSA) | 129.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 12 |
| Exact Mass | 512.25226 Da |
| Heavy Atoms | 37 |
| Complexity | 656.0 |
| SMILES | CC(C)(C)NCC(COC1=C(C=CC(=C1)OC)C#CC2=CC=C(C=C2)N(C)C)O.C(=C/C(=O)O)\C(=O)O |
| InChIKey | PWAPMKSOFDNIAC-WLHGVMLRSA-N |
Chemical Property Profile of 2-Chlorohistidine
Property Insights of 2-Chlorohistidine
The XLogP value of 3.0006 indicates that 2-Chlorohistidine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 129.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Chlorohistidine. Following Lipinski's Rule of Five, 2-Chlorohistidine has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 2-Chlorohistidine?
The CAS number of 2-Chlorohistidine is 126661-37-8.
What is the molecular formula of 2-Chlorohistidine?
The molecular formula of 2-Chlorohistidine is C28H36N2O7.
What is the molecular weight of 2-Chlorohistidine?
The molecular weight of 2-Chlorohistidine is 512.25226 g/mol.
Where can I buy 2-Chlorohistidine?
You can request a quote for 2-Chlorohistidine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Chlorohistidine?
Yes, CoreyChem provides custom synthesis services for 2-Chlorohistidine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.