CAS RN: 104206-65-7
Nitisinone
Product Availability
Choose a grade to view its available package options.
11 package records11 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260106 | 100g | In stock | Shanghai | Inquiry |
| Batchno.20250708 | 10g | In stock | Shanghai | Inquiry |
| Batchno.20251124 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20251026 | 1g | In stock | Shanghai, Chengdu | Inquiry |
| Batchno.20260121 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20260209 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Chengdu | Inquiry |
| Batchno.20250618 | 25g | In stock | Shanghai | Inquiry |
| Batchno.20260501 | 500g | In stock | Shanghai | Inquiry |
| Batchno.20250302 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20260220 | 5g | In stock | Shanghai | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250609 | 1ml | In stock | Inquiry |
- Product code: SSC-005971
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
104206-65-7 / 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
Nitisinone | Orfadin | 2-(2-nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione
Basic Information
CAS
104206-65-7
Multi CAS
Yes
Molecular Formula
C14H10F3NO5
Molecular Weight
329.230000
Exact Mass
329.051107
SMILES
C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
InChIKey
OUBCNLGXQFSTLU-UHFFFAOYSA-N
Synonyms
Nitisinone
Orfadin
2-(2-nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione
2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
69.78
TPSA
94.35
LogP / Solubility
WLOGP
2.73
MLOGP
2.42
XLogP3
2.3
Consensus LogP
2.48
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H311 (96.6%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement Codes
P262, P264, P270, P280, P301+P317, P302+P352, P316, P321, P330, P361+P364, P405, and P501
