CAS No.: 51235-04-2 — Hexazinone (-)

1. Primary Information

English name:	Hexazinone
CAS No.:	51235-04-2
Molecular formula:	C₁₂H₂₀N₄O₂
Molecular weight:	252.31 g/mol
SMILES:	CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C
Structural class:
Other identifiers:	3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione hexazinone hexazinone, (14)C-labeled Velpar

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	1000μg/ml in methylbenzene	312	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	104	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	312	2-8℃	in stock	-
Kehua Intelligence	100mg	98%	672	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	83	-20℃；避光	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	249	-20℃；避光	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 38 39 0 0 0 0 0 0 0999 V2000 0.6134 1.9698 0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1199 -2.6297 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 -0.3466 -0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 1.0081 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 -1.3407 -0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 -0.0545 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -0.5290 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 0.0968 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 0.0462 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -0.0371 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 -0.0860 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 0.5350 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 0.9622 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 -1.5015 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 -0.1572 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 2.3096 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 0.0285 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4241 -0.2738 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 -1.5973 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 1.1594 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 -0.3918 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 -0.4785 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 1.1035 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 0.4763 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 -1.0956 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 -1.1472 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 0.3935 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7075 0.3618 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 1.6215 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 2.3366 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 2.4424 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 3.1311 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 0.3527 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 0.7481 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 -0.9501 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3189 0.3569 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 -0.0318 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7338 -1.3215 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione

4.2 InChI

InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

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)