CAS No.: 63612-50-0 — Nilutamide (尼鲁米特)

1. Primary Information

English name:	Nilutamide
CAS No.:	63612-50-0
Molecular formula:	C₁₂H₁₀F₃N₃O₄
Molecular weight:	317.22 g/mol
SMILES:	CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C
Structural class:
Other identifiers:	5,5-dimethyl-3-(4-nitro-3-(trifluoromethyl)phenyl)- 2,4-imidazolidinedione Anandron Nilandron nilutamide RU 23908

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	656	RT	in stock	-
Kehua Intelligence	1g	98%	576	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 33 0 0 0 0 0 0 0999 V2000 -1.8879 2.7220 -0.4414 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 1.4838 -1.2994 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 1.8058 0.8554 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 1.7805 0.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 -2.5053 -0.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 -2.2094 0.4084 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4517 -0.0558 0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 -0.4057 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -0.8352 -0.3775 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7096 -1.0556 0.2120 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0433 0.5170 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 0.7404 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 1.4809 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 0.6214 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 -1.3786 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -0.5607 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 0.5459 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 -1.8244 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 0.3901 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 -0.8730 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -1.9803 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 1.5963 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -1.3465 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 1.2498 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 1.4265 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 2.5172 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8540 0.3430 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7644 1.6407 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -0.0438 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 1.5280 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 -2.7063 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 -2.9790 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 12 2 0 0 0 0 5 15 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 6 -1 10 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

4.2 InChI

InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)

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)