![methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate structure](/static/products/116/1164548-04-2.png)
methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate
TL;DR: methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate (CAS 1164548-04-2) is a chemical compound with molecular formula C19H13BrN2O5 and molecular weight 428.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
Also Known As: methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate, methyl 2-[(3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-3a,4,6,6a-tetrahydro-5H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate, methyl 2-[(3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
| Molecular Formula | C19H13BrN2O5 |
|---|---|
| Molecular Weight | 428.00 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 85.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 428.0008 |
| Heavy Atoms | 27 |
| Complexity | 673.0 |
Chemical Identifiers
| CAS Number | 1164548-04-2 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1N2C(=O)[C@H]3[C@@H](C2=O)ON=C3C4=CC=C(C=C4)Br |
| InChIKey | IRDPHMCVNASMCQ-ZBFHGGJFSA-N |
Product Overview
methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate (CAS 1164548-04-2), with molecular formula C19H13BrN2O5 and molecular weight 428.00 g/mol. IUPAC: methyl 2-[(3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.
Chemical Property Profile of methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate
Property Insights of methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate
The XLogP value of 3.2 indicates that methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.3 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate. Following Lipinski's Rule of Five, methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate has 0 hydrogen bond donor(s) and 6 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 methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate?
The CAS number of methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate is 1164548-04-2.
What is the molecular formula of methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate?
The molecular formula of methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate is C19H13BrN2O5.
What is the molecular weight of methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate?
The molecular weight of methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate is 428.00 g/mol.
Where can I buy methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate?
You can request a quote for methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-((3aR,6aS)-3-(4-bromophenyl)-4,6-dioxo-6,6a-dihydro-3aH-pyrrolo[3,4-d]isoxazol-5(4H)-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.