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Leonurine
CAS: 24697-74-3 | C14H21N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24697-74-3
Molecular Formula:
C14H21N3O5
Molecular Mass:
311.34 g/mol
Names and Synonyms:
Leonurine
Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-[(aminoiminomethyl)amino]butyl ester
Benzoic acid, 4-hydroxy-3,5-dimethoxy-, ester with (4-hydroxybutyl)guanidine
Leonurine
Guanidine, (4-hydroxybutyl)-, 4-hydroxy-3,5-dimethoxybenzoate (ester)
Guanidine, (4-hydroxybutyl)-, 4-hydroxy-3,5-dimethoxybenzoate
4-Hydroxy-3,5-dimethoxybenzoic acid δ-guanidinobutyl ester
Syringic acid δ-guanidinobutyl ester
[4-(4-Hydroxy-3,5-dimethoxybenzoyloxy)butyl]guanidine
4-Guanidino-1-butanol syringate
Leonurin
SCM 198
Identifiers:
SMILES:
COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O
InChI:
InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)
Key Properties
Melting Point
238 °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 | 311.34 g/mol | CAS Common Chemistry |
| 311.338 g/mol | RDKit | |
| 311.148120772 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Leonurine | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCNC(=N)N)C1=CC(OC)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=WNGSUWLDMZFYNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238 °C | CAS Common Chemistry |
| Name | Leonurine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.89 Ų | RDKit |
| LogP | 0.8294699999999999 | RDKit |
| Molar Refractivity | 80.64410000000002 | RDKit |
