1,4-DIBROMOBENZENE (13C6)
TL;DR: 1,4-DIBROMOBENZENE (13C6) (CAS 47798-98-1) is a chemical compound with molecular formula C25H27N7O6 and molecular weight 521.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-methylamino]ethyl pyridine-3-carboxylate
Also Known As: 1,4-DIBROMOBENZENE (13C6), 7-(3-(N-Methyl-N-nicotinyloxyethylamino)-2-nicotinyloxypropyl)theophylline, 7-(3-(N-Methylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate, 7-Theophyllineethanol, alpha-(N-methylnicotinoyloxyethylaminomethyl)-, nicotinate (ester), Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, dinicotinate (ester)
| Molecular Formula | C25H27N7O6 |
|---|---|
| Molecular Weight | 521.20 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 140.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Exact Mass | 521.2023 |
| Heavy Atoms | 38 |
| Complexity | 875.0 |
Chemical Identifiers
| CAS Number | 47798-98-1 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCOC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4 |
| InChIKey | YFKHCTUGRLKLOC-UHFFFAOYSA-N |
Product Overview
1,4-DIBROMOBENZENE (13C6) (CAS 47798-98-1), with molecular formula C25H27N7O6 and molecular weight 521.20 g/mol. IUPAC: 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-methylamino]ethyl pyridine-3-carboxylate.
Chemical Property Profile of 1,4-DIBROMOBENZENE (13C6)
Property Insights of 1,4-DIBROMOBENZENE (13C6)
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,4-DIBROMOBENZENE (13C6). The TPSA of 140.0 Ų indicates high polarity, suggesting 1,4-DIBROMOBENZENE (13C6) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1,4-DIBROMOBENZENE (13C6) has 0 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1,4-DIBROMOBENZENE (13C6)?
The CAS number of 1,4-DIBROMOBENZENE (13C6) is 47798-98-1.
What is the molecular formula of 1,4-DIBROMOBENZENE (13C6)?
The molecular formula of 1,4-DIBROMOBENZENE (13C6) is C25H27N7O6.
What is the molecular weight of 1,4-DIBROMOBENZENE (13C6)?
The molecular weight of 1,4-DIBROMOBENZENE (13C6) is 521.20 g/mol.
Where can I buy 1,4-DIBROMOBENZENE (13C6)?
You can request a quote for 1,4-DIBROMOBENZENE (13C6) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-DIBROMOBENZENE (13C6)?
Yes, KEHONG BIO provides custom synthesis services for 1,4-DIBROMOBENZENE (13C6) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.