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Meldonium
CAS: 76144-81-5 | C6H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76144-81-5
Molecular Formula:
C6H14N2O2
Molecular Mass:
146.19 g/mol
Names and Synonyms:
Meldonium
Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, inner salt
3-(2,2,2-Trimethylhydrazinium)propionate
Quaterin
Mildronate
1,1,1-Trimethyl-2-(2-carboxyethyl)hydrazine zwitterion
MET 88
Meldonium
Vasonat
Hydrinol
Idrinol
3-[(Trimethylazaniumyl)amino]propanoate
Identifiers:
SMILES:
C[N+](C)(C)NCCC(=O)[O-]
InChI:
InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3
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 | 146.19 g/mol | CAS Common Chemistry |
| 146.105527688 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])CCN[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVBQYTCFVWZSJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Meldonium | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.16 Ų | RDKit |
| LogP | -1.6627999999999978 | RDKit |
| Molar Refractivity | 35.659099999999995 | RDKit |
