CAS No.: 104206-65-7 — Nitisinone (尼替西农)

1. Primary Information

English name:	Nitisinone
CAS No.:	104206-65-7
Molecular formula:	C₁₄H₁₀F₃NO₅
Molecular weight:	329.23 g/mol
SMILES:	C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
Structural class:
Other identifiers:	2-(2-nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione 2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione nitisinone NTBC cpd Orfadin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	320	-20℃	in stock	-
Kehua Intelligence	50mg	HPLC≥98%	600	-20℃	in stock	-
Kehua Intelligence	250mg	≥98%	80	-20℃	in stock	-
Kehua Intelligence	1g	≥98%	224	-20℃	in stock	-
Kehua Intelligence	5g	≥98%	720	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 33 34 0 0 0 0 0 0 0999 V2000 -4.6377 1.9596 -0.3568 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1007 -0.1348 -0.6784 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 0.5853 1.3281 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 1.7292 1.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -1.6753 0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 -0.8457 -1.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -3.2483 0.8333 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7553 -2.6444 0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 -2.4002 0.3663 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2617 -0.0746 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 1.8394 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 2.3785 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 0.5408 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.3698 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 -0.4981 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -0.3865 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -0.1335 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9605 -1.1168 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 1.1114 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 0.4062 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -0.8442 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 1.3840 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2783 0.6983 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -0.6764 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1743 2.5820 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8366 1.6681 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 2.5991 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 3.3027 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 0.1635 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 0.6884 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 1.8762 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 -1.5858 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 2.3633 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M CHG 2 7 -1 9 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione

4.2 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

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)