CAS No.: 198283-73-7 — Tebanicline (ABT-594)

1. Primary Information

English name:	Tebanicline
CAS No.:	198283-73-7
Molecular formula:	C₉H₁₁ClN₂O
Molecular weight:	198.65 g/mol
SMILES:	C1CNC1COC2=CN=C(C=C2)Cl
Structural class:
Other identifiers:	5-(2-azetidinylmethoxy)-2-chloropyridine ABT 594 ABT-594 tebanicline

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	2mg	98%	320	-20℃	in stock	-
Kehua Intelligence	5mg	98%	560	-20℃	in stock	-
Kehua Intelligence	10mg	98%	960	-20℃	in stock	-
Kehua Intelligence	25mg	98%	1920	-20℃	in stock	-
Kehua Intelligence	50mg	98%	2800	-20℃	in stock	-
Kehua Intelligence	100mg	98%	4000	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 25 0 1 0 0 0 0 0999 V2000 -4.9927 0.5830 0.3159 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -0.6132 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 1.0751 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 1.2059 0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 0.0577 -0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4752 -0.8935 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 -0.0285 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 0.5246 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 -0.3819 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 -1.4317 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 0.9070 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 -1.1642 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 0.1597 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -0.2871 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 -1.9395 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -0.8447 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 0.1815 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4987 -0.3845 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 1.6857 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 1.0597 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 1.1913 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 -2.4586 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 1.7974 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6692 -1.9765 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-[[(2R)-azetidin-2-yl]methoxy]-2-chloropyridine

4.2 InChI

InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1

4.3 InChIKey

MKTAGSRKQIGEBH-SSDOTTSWSA-N

4.4 Canonical SMILES

C1CNC1COC2=CN=C(C=C2)Cl

4.5 Isomeric SMILES

C1CN[C@H]1COC2=CN=C(C=C2)Cl

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)