2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate
TL;DR: 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate (CAS 2961-87-7) is a chemical compound with molecular formula C14H8INO5 and molecular weight 396.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) 4-nitrobenzoate
Also Known As: 2,4,6-CYCLOHEPTATRIEN-1-ONE, 2-HYDROXY-3-IODO-, p-NITROBENZOATE, 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate, 2-iodo-7-oxocyclohepta-1,3,5-trien-1-yl 4-nitrobenzoate, (2-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) 4-nitrobenzoate, 2-Hydroxy-3-iodo-2,6-cycloheptatrien-1-one p-nitrobenzoate
| Molecular Formula | C14H8INO5 |
|---|---|
| Molecular Weight | 396.94 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 89.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 396.94473 |
| Heavy Atoms | 21 |
| Complexity | 550.0 |
Chemical Identifiers
| CAS Number | 2961-87-7 |
|---|---|
| SMILES | C1=CC(=C(C(=O)C=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])I |
| InChIKey | IDYYUTZSVVKPAW-UHFFFAOYSA-N |
Product Overview
2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate (CAS 2961-87-7), with molecular formula C14H8INO5 and molecular weight 396.94 g/mol. IUPAC: (2-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) 4-nitrobenzoate.
Chemical Property Profile of 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate
Property Insights of 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate
The XLogP value of 3.2 indicates that 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 89.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate. Following Lipinski's Rule of Five, 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate has 0 hydrogen bond donor(s) and 5 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 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate?
The CAS number of 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate is 2961-87-7.
What is the molecular formula of 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate?
The molecular formula of 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate is C14H8INO5.
What is the molecular weight of 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate?
The molecular weight of 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate is 396.94 g/mol.
Where can I buy 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate?
You can request a quote for 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-Hydroxy-3-iodo-2,4,6-cycloheptatrien-1-one p-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.