CAS No.: 55861-78-4 — Isouron (3-(5-叔丁基-3-异恶唑基)-1,1-二甲基脲,C10H17N3O2)

1. Primary Information

English name:	Isouron
CAS No.:	55861-78-4
Molecular formula:	C₁₀H₁₇N₃O₂
Molecular weight:	211.26 g/mol
SMILES:	CC(C)(C)C1=CC(=NO1)NC(=O)N(C)C
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	1000ug/ml in methanol	936	2-8℃	in stock	-
Kehua Intelligence	10mg	99%	416	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 32 0 0 0 0 0 0 0999 V2000 -1.5530 -1.2553 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.5872 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 -1.2652 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5059 0.4430 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 0.3750 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4471 0.2253 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 0.0200 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 1.0106 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 1.0219 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 -1.0921 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 0.8827 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 0.0228 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 -0.3545 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -0.2831 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 1.8361 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 1.1743 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 1.9942 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 0.4715 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 2.0059 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 1.1858 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 0.4911 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 -1.6944 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3346 -0.9007 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0286 -1.7023 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 1.9621 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 1.4520 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7447 0.0161 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -1.3706 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 0.0278 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9408 2.2002 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 2.2093 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 2.2050 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 13 2 0 0 0 0 3 12 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 26 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 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 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea

4.2 InChI

InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14)

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)