CAS No.: 471-87-4 — Stachydrine (水苏碱)

1. Primary Information

English name:	Stachydrine
CAS No.:	471-87-4
Molecular formula:	C₇H₁₃NO₂
Molecular weight:	143.18 g/mol
SMILES:	C[N+]1(CCCC1C(=O)[O-])C
Structural class:
Other identifiers:	dimethylproline proline betaine stachydrine stachydrine chloride stachydrine chloride, (S)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	144	2-8℃	in stock	-
Kehua Intelligence	100mg	HPLC≥98%	640	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 23 0 1 0 0 0 0 0999 V2000 1.6324 0.5175 1.1241 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5368 -0.6414 -0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 -0.6311 0.0346 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2744 -0.0218 -0.7205 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3405 0.4771 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 1.4488 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 1.7674 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -0.9674 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -1.8986 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 -0.0506 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -0.5278 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 0.4188 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 0.3289 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 1.6067 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 2.1319 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 2.5524 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 2.1360 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -1.3421 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 -0.0669 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 -1.7361 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -2.2888 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 -2.6201 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 -1.6698 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M CHG 2 1 -1 3 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

4.2 InChI

InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1

4.3 InChIKey

CMUNUTVVOOHQPW-LURJTMIESA-N

4.4 Canonical SMILES

C[N+]1(CCCC1C(=O)[O-])C

4.5 Isomeric SMILES

C[N+]1(CCC[C@H]1C(=O)[O-])C

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)