Isogabaculine
TL;DR: Isogabaculine (CAS 91393-24-7) is a chemical compound with molecular formula C7H9NO2 and molecular weight 139.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-aminocyclohexa-1,5-diene-1-carboxylic acid
Also Known As: Isogabaculine, 1,5-Cyclohexadiene-1-carboxylic acid, 3-amino-, 3-aminocyclohexa-1,5-diene-1-carboxylic acid, KST-1B9197, 3-Aminocyclohex-1,5-dienylcarboxylic acid
| Molecular Formula | C7H9NO2 |
|---|---|
| Molecular Weight | 139.06 g/mol |
| LogP | -2.2 |
| Topological Polar Surface Area | 63.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 139.06332 |
| Heavy Atoms | 10 |
| Complexity | 206.0 |
Chemical Identifiers
| CAS Number | 91393-24-7 |
|---|---|
| SMILES | C1C=CC(=CC1N)C(=O)O |
| InChIKey | HCECZXZHXZYFFI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isogabaculine (CAS 91393-24-7), with molecular formula C7H9NO2 and molecular weight 139.06 g/mol. IUPAC: 3-aminocyclohexa-1,5-diene-1-carboxylic acid.
Chemical Property Profile of Isogabaculine
Property Insights of Isogabaculine
The XLogP value of -2.2 indicates that Isogabaculine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 63.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Isogabaculine. Following Lipinski's Rule of Five, Isogabaculine has 2 hydrogen bond donor(s) and 3 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 Isogabaculine?
The CAS number of Isogabaculine is 91393-24-7.
What is the molecular formula of Isogabaculine?
The molecular formula of Isogabaculine is C7H9NO2.
What is the molecular weight of Isogabaculine?
The molecular weight of Isogabaculine is 139.06 g/mol.
Where can I buy Isogabaculine?
You can request a quote for Isogabaculine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isogabaculine?
Yes, KEHONG BIO provides custom synthesis services for Isogabaculine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.