Benzene,1-nitro-4-(trifluoroethenyl)
TL;DR: Benzene,1-nitro-4-(trifluoroethenyl) (CAS 850192-25-5) is a chemical compound with molecular formula C21H27N5O2 and molecular weight 381.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methyl-3-(2-methylpropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
Also Known As: Benzene,1-nitro-4-(trifluoroethenyl), 3-isobutyl-1-methyl-9-phenethyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione, 1-methyl-3-(2-methylpropyl)-9-(2-phenylethyl)-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione, 1-methyl-3-(2-methylpropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione, 1-methyl-3-(2-methylpropyl)-9-phenethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
| Molecular Formula | C21H27N5O2 |
|---|---|
| Molecular Weight | 381.22 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 61.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 381.21646 |
| Heavy Atoms | 28 |
| Complexity | 591.0 |
Chemical Identifiers
| CAS Number | 850192-25-5 |
|---|---|
| SMILES | CC(C)CN1C(=O)C2=C(N=C3N2CCCN3CCC4=CC=CC=C4)N(C1=O)C |
| InChIKey | UMVCCZPCNJAWRF-UHFFFAOYSA-N |
Product Overview
Benzene,1-nitro-4-(trifluoroethenyl) (CAS 850192-25-5), with molecular formula C21H27N5O2 and molecular weight 381.22 g/mol. IUPAC: 1-methyl-3-(2-methylpropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
Chemical Property Profile of Benzene,1-nitro-4-(trifluoroethenyl)
Property Insights of Benzene,1-nitro-4-(trifluoroethenyl)
The XLogP value of 3.4 indicates that Benzene,1-nitro-4-(trifluoroethenyl) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 61.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzene,1-nitro-4-(trifluoroethenyl). Following Lipinski's Rule of Five, Benzene,1-nitro-4-(trifluoroethenyl) has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzene,1-nitro-4-(trifluoroethenyl)?
The CAS number of Benzene,1-nitro-4-(trifluoroethenyl) is 850192-25-5.
What is the molecular formula of Benzene,1-nitro-4-(trifluoroethenyl)?
The molecular formula of Benzene,1-nitro-4-(trifluoroethenyl) is C21H27N5O2.
What is the molecular weight of Benzene,1-nitro-4-(trifluoroethenyl)?
The molecular weight of Benzene,1-nitro-4-(trifluoroethenyl) is 381.22 g/mol.
Where can I buy Benzene,1-nitro-4-(trifluoroethenyl)?
You can request a quote for Benzene,1-nitro-4-(trifluoroethenyl) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene,1-nitro-4-(trifluoroethenyl)?
Yes, KEHONG BIO provides custom synthesis services for Benzene,1-nitro-4-(trifluoroethenyl) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.