CAS No.: 216853-59-7 — CID 9838728 (NS 3861)

1. Primary Information

English name:	CID 9838728
CAS No.:	216853-59-7
Molecular formula:	C₁₂H₁₄BRNS
Molecular weight:	284.22 g/mol
SMILES:	CN1C2CCC1C=C(C2)C3=C(C=CS3)Br
Structural class:
Other identifiers:	3-(3-bromothiophen-2-yl)-8-methyl-8-azabicyclo(3.2.1)oct-2-ene NS3861

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	320	2-8℃	in stock	-
Kehua Intelligence	10mg	98%	560	2-8℃	in stock	-
Kehua Intelligence	25mg	98%	1200	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 31 0 1 0 0 0 0 0999 V2000 2.1287 2.5734 0.0371 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -1.8334 -0.0383 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -0.9038 0.0546 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1117 -0.0251 1.1530 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0695 -0.1711 -1.1359 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4207 1.3990 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 1.2800 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 -0.2721 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.2383 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 -0.2751 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9964 -1.1307 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 -0.3101 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 0.7325 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 0.2748 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9744 -1.1002 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 -0.2400 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 -0.5715 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 2.1258 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 1.7392 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 1.4678 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 2.0149 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -1.2442 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 0.4940 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -0.2077 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 -1.6852 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -1.7523 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 -0.2140 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 0.9126 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 -1.7091 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(3-bromothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene

4.2 InChI

InChI=1S/C12H14BrNS/c1-14-9-2-3-10(14)7-8(6-9)12-11(13)4-5-15-12/h4-6,9-10H,2-3,7H2,1H3

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)