CAS No.: 36945-98-9 — Icilin (ICILIN)

1. Primary Information

English name:	Icilin
CAS No.:	36945-98-9
Molecular formula:	C₁₆H₁₃N₃O₄
Molecular weight:	311.29 g/mol
SMILES:	C1C=C(NC(=O)N1C2=CC=CC=C2O)C3=CC(=CC=C3)[N+](=O)[O-]
Structural class:
Other identifiers:	1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,2,3,6-tetrahydropyrimidin-2-one AG 3-5 AG-3-5 compound icilin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	96%	224	RT	in stock	-
Kehua Intelligence	10mg	96%	288	RT	in stock	-
Kehua Intelligence	25mg	96%	608	RT	in stock	-
Kehua Intelligence	50mg	96%	1152	RT	in stock	-
Kehua Intelligence	100mg	96%	2240	RT	in stock	-
Kehua Intelligence	200mg	96%	4224	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 38 0 0 0 0 0 0 0999 V2000 -1.7543 -1.3571 -1.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 2.2385 0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6504 0.7213 -0.5780 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0111 1.8832 -1.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 0.0029 -0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -0.8159 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4265 0.9517 -0.7310 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3818 0.9250 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 -0.1838 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 0.6423 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 -0.0095 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -0.7592 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -0.4340 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 1.1091 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 -1.1549 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 0.3698 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 -1.4765 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 0.1328 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5999 1.0820 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -1.1819 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -1.7135 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 -0.9088 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 -0.0635 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 0.8531 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 1.9401 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 1.1606 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -1.3919 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 1.1770 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6383 -2.0661 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -2.1130 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1755 1.9457 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -2.5247 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 -2.0779 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -1.1228 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3583 -0.0858 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 2.9043 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 2 36 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M CHG 2 3 -1 7 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one

4.2 InChI

InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)

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)