2-bromo-4,5-diethoxybenzonitrile
TL;DR: 2-bromo-4,5-diethoxybenzonitrile (CAS 445005-64-1) is a chemical compound with molecular formula C21H20FNO4S and molecular weight 401.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 4-(4-fluorophenyl)-5-methyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
Also Known As: 2-bromo-4,5-diethoxybenzonitrile, 2-bromo-4,5-diethoxy-benzonitrile, Isopropyl 4-(4-fluorophenyl)-5-methyl-2-(5-methylfuran-2-carboxamido)thiophene-3-carboxylate, isopropyl 4-(4-fluorophenyl)-5-methyl-2-[(5-methyl-2-furoyl)amino]thiophene-3-carboxylate, propan-2-yl 4-(4-fluorophenyl)-5-methyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
| Molecular Formula | C21H20FNO4S |
|---|---|
| Molecular Weight | 401.11 g/mol |
| LogP | 5.58154 |
| Topological Polar Surface Area | 68.54 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 401.1097 |
| Heavy Atoms | 28 |
| Complexity | 1017.70764 |
Chemical Identifiers
| CAS Number | 445005-64-1 |
|---|---|
| SMILES | CC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C)C3=CC=C(C=C3)F)C(=O)OC(C)C |
Product Overview
2-bromo-4,5-diethoxybenzonitrile (CAS 445005-64-1), with molecular formula C21H20FNO4S and molecular weight 401.11 g/mol. IUPAC: propan-2-yl 4-(4-fluorophenyl)-5-methyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate.
Chemical Property Profile of 2-bromo-4,5-diethoxybenzonitrile
Property Insights of 2-bromo-4,5-diethoxybenzonitrile
The XLogP value of 5.58154 indicates that 2-bromo-4,5-diethoxybenzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 68.54 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-bromo-4,5-diethoxybenzonitrile. Following Lipinski's Rule of Five, 2-bromo-4,5-diethoxybenzonitrile has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-bromo-4,5-diethoxybenzonitrile?
The CAS number of 2-bromo-4,5-diethoxybenzonitrile is 445005-64-1.
What is the molecular formula of 2-bromo-4,5-diethoxybenzonitrile?
The molecular formula of 2-bromo-4,5-diethoxybenzonitrile is C21H20FNO4S.
What is the molecular weight of 2-bromo-4,5-diethoxybenzonitrile?
The molecular weight of 2-bromo-4,5-diethoxybenzonitrile is 401.11 g/mol.
Where can I buy 2-bromo-4,5-diethoxybenzonitrile?
You can request a quote for 2-bromo-4,5-diethoxybenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-bromo-4,5-diethoxybenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-bromo-4,5-diethoxybenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.