104206-65-7
Product Name:
2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione
Formula:
C14H10F3NO5
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Solubility | 8.11e-03 g/L |
| LogP | 1.6 |
COMPUTED DESCRIPTORS
| Molecular Weight | 329.23 g/mol |
|---|---|
| XLogP3 | 2.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 2 |
| Exact Mass | 329.05110691 g/mol |
| Monoisotopic Mass | 329.05110691 g/mol |
| Topological Polar Surface Area | 97 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 524 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Nitisinone is a cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of cyclohexanones, a C-nitro compound, a member of (trifluoromethyl)benzenes and a mesotrione.