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Molecule
Stachydrine, Hydrochloride
CAS: 4136-37-2 · C7H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4136-37-2
- Molecular Formula
- C7H14ClNO2
- Molecular Mass
- 179.65 g/mol
Identifiers
CAS Registry Number
4136-37-2
SMILES
C[N+]1(C)CCC[C@H]1C(=O)[O-].Cl
InChI Key
DUNMULOWUUIQIL-RGMNGODLSA-N
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
Names and Synonyms
- Stachydrine, Hydrochloride Systematic Name
- Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride (1:1), (2S)- Synonym
- Stachydrine, hydrochloride Synonym
- Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (S)- Synonym
- Stachydrine, chloride Synonym
- Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (2S)- Synonym
- Cadabine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.65 g/mol | CAS Common Chemistry |
| 179.647 g/mol | RDKit | |
| 179.644 g/mol | chempirical lib | |
| 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 |
| 40.13 Ų | RDKit | |
| 38.3 Ų | chempirical lib | |
| LogP | -0.6031 | RDKit |
| Molar Refractivity | 42.252400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 179.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 179.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14ClNO2.
