Tetracyclinenitril
TL;DR: Tetracyclinenitril (CAS 5411-89-2) is a chemical compound with molecular formula C22H22N2O7 and molecular weight 426.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonitrile
Also Known As: Tetracyclinenitril, 2-Tetracyclinonitrile, KST-1A5635, 2-De(carbamoyl)-2-cyanotetracycline, (4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carbonitrile
| Molecular Formula | C22H22N2O7 |
|---|---|
| Molecular Weight | 426.14 g/mol |
| LogP | -1.7 |
| Topological Polar Surface Area | 162.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 1 |
| Exact Mass | 426.1427 |
| Heavy Atoms | 31 |
| Complexity | 976.0 |
Chemical Identifiers
| CAS Number | 5411-89-2 |
|---|---|
| SMILES | C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C#N)N(C)C)O |
| InChIKey | WGGKYSHXBWTNBO-RJXLLEDASA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Tetracyclinenitril (CAS 5411-89-2), with molecular formula C22H22N2O7 and molecular weight 426.14 g/mol. IUPAC: (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonitrile.
Chemical Property Profile of Tetracyclinenitril
Property Insights of Tetracyclinenitril
The XLogP value of -1.7 indicates that Tetracyclinenitril is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 162.0 Ų indicates high polarity, suggesting Tetracyclinenitril may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Tetracyclinenitril has 5 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 Tetracyclinenitril?
The CAS number of Tetracyclinenitril is 5411-89-2.
What is the molecular formula of Tetracyclinenitril?
The molecular formula of Tetracyclinenitril is C22H22N2O7.
What is the molecular weight of Tetracyclinenitril?
The molecular weight of Tetracyclinenitril is 426.14 g/mol.
Where can I buy Tetracyclinenitril?
You can request a quote for Tetracyclinenitril directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tetracyclinenitril?
Yes, KEHONG BIO provides custom synthesis services for Tetracyclinenitril and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.