CAS No.: 676596-65-9 — 1-Azakenpaullone (1-AZAKENPAULLONE)

1. Primary Information

English name:	1-Azakenpaullone
CAS No.:	676596-65-9
Molecular formula:	C₁₅H₁₀BRN₃O
Molecular weight:	328.16 g/mol
SMILES:	C1C2=C(C3=C(C=CC=N3)NC1=O)NC4=C2C=C(C=C4)Br
Structural class:
Other identifiers:	1-azakenpaullone 9-bromo-7,12-dihydroindolo(3,2-d)(1)benzazepin-6(5H)-one kenpaullone NSC 664704 NSC-664704

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	2mg	98%	1200	-20℃	in stock	-
Kehua Intelligence	5mg	98%	2320	-20℃	in stock	-
Kehua Intelligence	10mg	98%	3840	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 33 0 0 0 0 0 0 0999 V2000 -5.8430 -0.8518 -0.2024 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 -3.5512 0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 1.6211 0.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 -1.7899 0.3597 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 1.9042 -0.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.5065 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 0.5697 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.0951 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -1.8146 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 1.2423 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 0.6428 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -0.4582 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -2.4310 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 -0.7283 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 1.9787 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1593 -0.0055 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0930 1.3278 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0898 -0.2105 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 1.0706 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 2.0854 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 -1.7059 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -2.5207 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 2.5423 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -1.7685 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 3.0181 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -2.3743 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 1.8870 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 -1.0215 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 1.2641 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 3.1050 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 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 11 1 0 0 0 0 5 20 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 18 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

14-bromo-3,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one

4.2 InChI

InChI=1S/C15H10BrN3O/c16-8-3-4-11-9(6-8)10-7-13(20)18-12-2-1-5-17-15(12)14(10)19-11/h1-6,19H,7H2,(H,18,20)

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)