Citatepine
TL;DR: Citatepine (CAS 6551-81-1) is a chemical compound with molecular formula C20H18N2S and molecular weight 318.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carbonitrile
Also Known As: Citatepine, citatepina, Citatepine [INN], citatepinum, 2-(2-Isopropylpyrazol-3-yl)pyridine-3-carboxylic acid
| Molecular Formula | C20H18N2S |
|---|---|
| Molecular Weight | 318.12 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 52.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 318.11908 |
| Heavy Atoms | 23 |
| Complexity | 531.0 |
Chemical Identifiers
| CAS Number | 6551-81-1 |
|---|---|
| SMILES | CN1CCC2=C(CC1)C3=C(C=CC(=C3)C#N)SC4=CC=CC=C24 |
| InChIKey | AGBTZJDOBMDLPR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Citatepine (CAS 6551-81-1), with molecular formula C20H18N2S and molecular weight 318.12 g/mol. IUPAC: 18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carbonitrile.
Chemical Property Profile of Citatepine
Property Insights of Citatepine
The XLogP value of 3.6 indicates that Citatepine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.3 Ų, Citatepine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Citatepine has 0 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 Citatepine?
The CAS number of Citatepine is 6551-81-1.
What is the molecular formula of Citatepine?
The molecular formula of Citatepine is C20H18N2S.
What is the molecular weight of Citatepine?
The molecular weight of Citatepine is 318.12 g/mol.
Where can I buy Citatepine?
You can request a quote for Citatepine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Citatepine?
Yes, KEHONG BIO provides custom synthesis services for Citatepine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.