Nitisinone
TL;DR: Nitisinone (CAS 104206-65-7) is a chemical compound with molecular formula C14H10F3NO5 and molecular weight 329.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
Also Known As: Nitisinone, Orfadin, Nitisone, nitisinona, NTBC
| Molecular Formula | C14H10F3NO5 |
|---|---|
| Molecular Weight | 329.05 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 97.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 2 |
| Exact Mass | 329.05112 |
| Heavy Atoms | 23 |
| Complexity | 524.0 |
| Solubility | 8.11e-03 g/L |
Chemical Identifiers
| CAS Number | 104206-65-7 |
|---|---|
| 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 |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Nitisinone (CAS 104206-65-7), with molecular formula C14H10F3NO5 and molecular weight 329.05 g/mol. IUPAC: 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione.
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
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 329.05 g/mol.
Where can I buy Nitisinone?
You can request a quote for Nitisinone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Nitisinone?
Yes, KEHONG BIO provides custom synthesis services for Nitisinone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.