Retronecine 7,9-bis(p-nitrobenzoate)
TL;DR: Retronecine 7,9-bis(p-nitrobenzoate) (CAS 5468-85-9) is a chemical compound with molecular formula C22H19N3O8 and molecular weight 453.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[7-(4-nitrobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
Also Known As: Retronecine 7,9-bis(p-nitrobenzoate), 7-{[(4-nitrobenzoyl)oxy]methyl}-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl 4-nitrobenzoate, [7-(4-nitrobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-nitrobenzoate, (1R-trans)-2,3,5,7a-Tetrahydro-1-((4-nitrobenzoyl)oxy)-1H-pyrrolizine-7-methanol 4-nitrobenzoate (ester), 1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-((4-nitrobenzoyl)oxy)-, 4-nitrobenzoate (ester), (1R-trans)-
| Molecular Formula | C22H19N3O8 |
|---|---|
| Molecular Weight | 453.12 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 147.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 453.11722 |
| Heavy Atoms | 33 |
| Complexity | 803.0 |
Chemical Identifiers
| CAS Number | 5468-85-9 |
|---|---|
| SMILES | C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])COC(=O)C4=CC=C(C=C4)[N+](=O)[O-] |
| InChIKey | GTRITHBPPJIKNF-UHFFFAOYSA-N |
Product Overview
Retronecine 7,9-bis(p-nitrobenzoate) (CAS 5468-85-9), with molecular formula C22H19N3O8 and molecular weight 453.12 g/mol. IUPAC: [7-(4-nitrobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-nitrobenzoate.
Chemical Property Profile of Retronecine 7,9-bis(p-nitrobenzoate)
Property Insights of Retronecine 7,9-bis(p-nitrobenzoate)
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Retronecine 7,9-bis(p-nitrobenzoate). The TPSA of 147.0 Ų indicates high polarity, suggesting Retronecine 7,9-bis(p-nitrobenzoate) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Retronecine 7,9-bis(p-nitrobenzoate) has 0 hydrogen bond donor(s) and 9 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 Retronecine 7,9-bis(p-nitrobenzoate)?
The CAS number of Retronecine 7,9-bis(p-nitrobenzoate) is 5468-85-9.
What is the molecular formula of Retronecine 7,9-bis(p-nitrobenzoate)?
The molecular formula of Retronecine 7,9-bis(p-nitrobenzoate) is C22H19N3O8.
What is the molecular weight of Retronecine 7,9-bis(p-nitrobenzoate)?
The molecular weight of Retronecine 7,9-bis(p-nitrobenzoate) is 453.12 g/mol.
Where can I buy Retronecine 7,9-bis(p-nitrobenzoate)?
You can request a quote for Retronecine 7,9-bis(p-nitrobenzoate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Retronecine 7,9-bis(p-nitrobenzoate)?
Yes, KEHONG BIO provides custom synthesis services for Retronecine 7,9-bis(p-nitrobenzoate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.