CAS No.: 6197-39-3 — Methyl 1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride (去甲槟榔碱)

1. Primary Information

English name:	Methyl 1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride
CAS No.:	6197-39-3
Molecular formula:	C₇H₁₂ClNO₂
Molecular weight:	177.63 g/mol
SMILES:	COC(=O)C1=CCCNC1.Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	1200	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

Coming soon

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl 1,2,3,6-tetrahydropyridine-5-carboxylate;hydrochloride

4.2 InChI

InChI=1S/C7H11NO2.ClH/c1-10-7(9)6-3-2-4-8-5-6;/h3,8H,2,4-5H2,1H3;1H

4.3 InChIKey

ZWALOEQHJRUTKM-UHFFFAOYSA-N

4.4 Canonical SMILES

COC(=O)C1=CCCNC1.Cl

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.5 -3.5 0 0
M  V30 2 O 1.36603 -4 0 0
M  V30 3 C 2.23205 -3.5 0 0
M  V30 4 O 3.09808 -4 0 0
M  V30 5 C 2.23205 -2.5 0 0
M  V30 6 C 1.36603 -2 0 0
M  V30 7 C 1.36603 -1 0 0
M  V30 8 C 2.23205 -0.5 0 0
M  V30 9 N 3.09808 -1 0 0
M  V30 10 C 3.09808 -2 0 0
M  V30 11 Cl 4.09808 -0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END

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

-- No 3D model data available --

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)