Nitisinone
TL;DR: Nitisinone (CAS 104206-65-7) is a chemical compound with molecular formula C14H10F3NO5 and molecular weight 329.05112 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
Also Known As: Nitisinone, Orfadin, Nitisone, nitisinona, NTBC
Application Areas
Top 5 of 10 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C14H10F3NO5 |
| Molecular Weight | 329.05112 g/mol |
| XLogP | 2.3 |
| Topological Polar Surface Area (TPSA) | 97.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 2 |
| Exact Mass | 329.05112 Da |
| Heavy Atoms | 23 |
| Complexity | 524.0 |
| Solubility | 8.11e-03 g/L |
| SMILES | C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-] |
| InChIKey | OUBCNLGXQFSTLU-UHFFFAOYSA-N |
Chemical Property Profile of Nitisinone
Property Insights of Nitisinone
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Nitisinone. The TPSA of 97.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Nitisinone. Following Lipinski's Rule of Five, Nitisinone has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Nitisinone?
The CAS number of Nitisinone is 104206-65-7.
What is the molecular formula of Nitisinone?
The molecular formula of Nitisinone is C14H10F3NO5.
What is the molecular weight of Nitisinone?
The molecular weight of Nitisinone is 329.05112 g/mol.
Where can I buy Nitisinone?
You can request a quote for Nitisinone directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Nitisinone?
Yes, CoreyChem provides custom synthesis services for Nitisinone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.