3-cyanomethylpyridine-2-carbonitrile
TL;DR: 3-cyanomethylpyridine-2-carbonitrile (CAS 5912-46-9) is a chemical compound with molecular formula C25H23ClF3NO4S and molecular weight 525.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[[butan-2-yl-(4-chlorobenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
Also Known As: 3-cyanomethylpyridine-2-carbonitrile, 1-(5-(hydroxy(phenyl)methyl)thiophen-2-yl)ethan-1-one, [4-[[butan-2-yl-(4-chlorobenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate, 4-{[(Butan-2-yl)(4-chlorobenzoyl)amino]methyl}phenyl 3-(trifluoromethyl)benzene-1-sulfonate, 4-{[N-(Butan-2-yl)-4-chlorobenzamido]methyl}phenyl 3-(trifluoromethyl)benzene-1-sulfonate
| Molecular Formula | C25H23ClF3NO4S |
|---|---|
| Molecular Weight | 525.10 g/mol |
| LogP | 6.5674 |
| Topological Polar Surface Area | 63.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 525.0988 |
| Heavy Atoms | 35 |
| Complexity | 1277.3141 |
Chemical Identifiers
| CAS Number | 5912-46-9 |
|---|---|
| SMILES | CCC(C)N(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F)C(=O)C3=CC=C(C=C3)Cl |
Product Overview
3-cyanomethylpyridine-2-carbonitrile (CAS 5912-46-9), with molecular formula C25H23ClF3NO4S and molecular weight 525.10 g/mol. IUPAC: [4-[[butan-2-yl-(4-chlorobenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
Chemical Property Profile of 3-cyanomethylpyridine-2-carbonitrile
Property Insights of 3-cyanomethylpyridine-2-carbonitrile
The XLogP value of 6.5674 indicates that 3-cyanomethylpyridine-2-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.68 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-cyanomethylpyridine-2-carbonitrile. Following Lipinski's Rule of Five, 3-cyanomethylpyridine-2-carbonitrile 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 3-cyanomethylpyridine-2-carbonitrile?
The CAS number of 3-cyanomethylpyridine-2-carbonitrile is 5912-46-9.
What is the molecular formula of 3-cyanomethylpyridine-2-carbonitrile?
The molecular formula of 3-cyanomethylpyridine-2-carbonitrile is C25H23ClF3NO4S.
What is the molecular weight of 3-cyanomethylpyridine-2-carbonitrile?
The molecular weight of 3-cyanomethylpyridine-2-carbonitrile is 525.10 g/mol.
Where can I buy 3-cyanomethylpyridine-2-carbonitrile?
You can request a quote for 3-cyanomethylpyridine-2-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-cyanomethylpyridine-2-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-cyanomethylpyridine-2-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.