Back to Search
Molecule
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
Identifiers
CAS Registry Number
24697-74-3
SMILES
COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O
InChI Key
WNGSUWLDMZFYNZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Leonurine Synonym
- Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-[(aminoiminomethyl)amino]butyl ester Synonym
- Benzoic acid, 4-hydroxy-3,5-dimethoxy-, ester with (4-hydroxybutyl)guanidine Synonym
- Leonurine Synonym
- Guanidine, (4-hydroxybutyl)-, 4-hydroxy-3,5-dimethoxybenzoate (ester) Synonym
- Guanidine, (4-hydroxybutyl)-, 4-hydroxy-3,5-dimethoxybenzoate Synonym
- 4-Hydroxy-3,5-dimethoxybenzoic acid δ-guanidinobutyl ester Synonym
- Syringic acid δ-guanidinobutyl ester Synonym
- [4-(4-Hydroxy-3,5-dimethoxybenzoyloxy)butyl]guanidine Synonym
- 4-Guanidino-1-butanol syringate Synonym
- Leonurin Synonym
- SCM 198 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.34 g/mol | CAS Common Chemistry |
| 311.338 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 |
| 115.04 Ų | chempirical lib | |
| LogP | 0.8294699999999999 | RDKit |
| 0.8295 | RDKit | |
| Molar Refractivity | 80.64410000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 311.148120772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 311.34 g/mol. Edit any field — others recompute live.
