![4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one structure](/static/products/587/587003-95-0.png)
4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
TL;DR: 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (CAS 587003-95-0) is a chemical compound with molecular formula C20H24BrN3O2S and molecular weight 449.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
Also Known As: 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one, 4-(4-bromophenyl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol, 4-(4-bromophenyl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-6,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(4H)-one
| Molecular Formula | C20H24BrN3O2S |
|---|---|
| Molecular Weight | 449.08 g/mol |
| LogP | 4.85882 |
| Topological Polar Surface Area | 56.15 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 449.07727 |
| Heavy Atoms | 27 |
| Complexity | 862.85693 |
Chemical Identifiers
| CAS Number | 587003-95-0 |
|---|---|
| SMILES | CC1=NN(C2=C1C(SCC(=O)N2)C3=CC=C(C=C3)Br)C4CCOC(C4)(C)C |
Product Overview
4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (CAS 587003-95-0), with molecular formula C20H24BrN3O2S and molecular weight 449.08 g/mol. IUPAC: 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
Chemical Property Profile of 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
Property Insights of 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
The XLogP value of 4.85882 indicates that 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 56.15 Ų, 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one has 1 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 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
The CAS number of 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one is 587003-95-0.
What is the molecular formula of 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
The molecular formula of 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one is C20H24BrN3O2S.
What is the molecular weight of 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
The molecular weight of 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one is 449.08 g/mol.
Where can I buy 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
You can request a quote for 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
Yes, KEHONG BIO provides custom synthesis services for 4-(4-bromophenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.