CID 5992
TL;DR: CID 5992 (CAS 7401-53-8) is a chemical compound with molecular formula C22H27N3O5 and molecular weight 413.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3aR,8bS)-3,4,8b-trimethyl-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indole-3,4-diium-7-yl] N-methylcarbamate;2-oxidobenzoate
Also Known As: Antilirium, Isopto Eserine, Mixture Name, Eserine salicylate, Isopto P-ES
| Molecular Formula | C22H27N3O5 |
|---|---|
| Molecular Weight | 413.20 g/mol |
| LogP | -1.81 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 413.19507 |
| Heavy Atoms | 30 |
| Complexity | 530.0 |
Chemical Identifiers
| CAS Number | 7401-53-8 |
|---|---|
| SMILES | C[C@@]12CC[NH+]([C@@H]1[NH+](C3=C2C=C(C=C3)OC(=O)NC)C)C.C1=CC=C(C(=C1)C(=O)[O-])[O-] |
| InChIKey | HZOTZTANVBDFOF-PBCQUBLHSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
CID 5992 (CAS 7401-53-8), with molecular formula C22H27N3O5 and molecular weight 413.20 g/mol. IUPAC: [(3aR,8bS)-3,4,8b-trimethyl-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indole-3,4-diium-7-yl] N-methylcarbamate;2-oxidobenzoate.
Chemical Property Profile of CID 5992
Property Insights of CID 5992
The XLogP value of -1.81 indicates that CID 5992 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for CID 5992. Following Lipinski's Rule of Five, CID 5992 has 3 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 CID 5992?
The CAS number of CID 5992 is 7401-53-8.
What is the molecular formula of CID 5992?
The molecular formula of CID 5992 is C22H27N3O5.
What is the molecular weight of CID 5992?
The molecular weight of CID 5992 is 413.20 g/mol.
Where can I buy CID 5992?
You can request a quote for CID 5992 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for CID 5992?
Yes, KEHONG BIO provides custom synthesis services for CID 5992 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.