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Stachydrine, Hydrochloride
CAS: 4136-37-2 | C7H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4136-37-2
Molecular Formula:
C7H14ClNO2
Molecular Mass:
179.65 g/mol
Names and Synonyms:
Stachydrine, Hydrochloride
Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride (1:1), (2S)-
Stachydrine, hydrochloride
Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (S)-
Stachydrine, chloride
Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (2S)-
Cadabine hydrochloride
Identifiers:
SMILES:
C[N+]1(C)CCC[C@H]1C(=O)[O-].Cl
InChI:
InChI=1S/C7H13NO2.ClH/c1-8(2)5-3-4-6(8)7(9)10;/h6H,3-5H2,1-2H3;1H/t6-;/m0./s1
Key Properties
Melting Point
222 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.65 g/mol | CAS Common Chemistry |
| 179.647 g/mol | RDKit | |
| 179.071306368 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(O)C1CCC[N+]1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO2.ClH/c1-8(2)5-3-4-6(8)7(9)10;/h6H,3-5H2,1-2H3;1H/t6-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DUNMULOWUUIQIL-RGMNGODLSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | Stachydrine, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| LogP | -0.6031 | RDKit |
| Molar Refractivity | 42.252400000000016 | RDKit |
