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| CAS No.: | 24697-74-3 |
|---|---|
| Name: | Leonurine hydrochloride |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C14H21N3O5 |
| Molecular Weight: | 311.338 |
| Synonyms: | Leonurine;Benzoicacid, 4-hydroxy-3,5-dimethoxy-, ester with (4-hydroxybutyl)guanidine (8CI);Leonurine (7CI);Guanidine, (4-hydroxybutyl)-, 4-hydroxy-3,5-dimethoxybenzoate(8CI);Guanidine, (4-hydroxybutyl)-, 4-hydroxy-3,5-dimethoxybenzoate (ester)(8CI);4-Guanidino-1-butanol syringate;4-Hydroxy-3,5-dimethoxybenzoic acid d-guanidinobutyl ester;Leonurin;Syringic acid d-guanidinobutylester;[4-(4-Hydroxy-3,5-dimethoxybenzoyloxy)butyl]guanidine; |
| EINECS: | 683-174-6 |
| Density: | 1.29 g/cm3 |
| Melting Point: | 191-193oC |
| Boiling Point: | 531.6 °C at 760 mmHg |
| Flash Point: | 275.3 °C |
| Appearance: | brown powder |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-24/25 |
| PSA: | 126.89000 |
| LogP: | 2.02040 |
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
- 361456-36-2METHYL (R)-(+)-ISOCYANATO-3-PHENYLPROPI&
- 5156-58-1N-(1-Benzyl-4-pipperidinyl)-N-phenylpropanamide HCl
- 81281-59-67-Benzylideneaminotheophylline
- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 47087-37-6Z-D-Glu-OMe
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 24697-74-3
Leonurine
| Conditions | Yield |
|---|---|
| With zinc dibromide In dichloromethane at 20℃; | 93% |
| Conditions | Yield |
|---|---|
| In water; N,N-dimethyl-formamide at 120℃; for 6h; | 65% |
| Conditions | Yield |
|---|---|
| In water; N,N-dimethyl-formamide at 120℃; for 6h; | 65% |
- 18780-70-6
Leonuramin
- 322474-21-5
N,N'-bis-Boc-S-methyl-isothiourea
A
- 24697-74-3
Leonurine
B
- 1260119-24-1
3,5-dimethoxy-4-hydroxybenzoic acid-4-(N,N'-diBoc-guanidino)butyl ester
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 60℃; | A 30% B 5% |
- 18780-68-2
4-ethoxycarbonyloxy-3,5-dimethoxy-benzoyl chloride
- 24697-74-3
Leonurine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: triethylamine; dmap / dichloromethane / 6 h / 0 - 20 °C 2.1: ammonium hydroxide / methanol / 4 h / 20 °C 2.2: Raney nickel / 10 h / 20 °C 3.1: water; N,N-dimethyl-formamide / 6 h / 120 °C View Scheme | |
| Multi-step reaction with 4 steps 1: triethylamine; dmap / dichloromethane / 0 - 20 °C 2: ammonium hydroxide / methanol / 20 °C 3: hydrogen / methanol / 10 h / 25 °C / 760.05 Torr 4: N,N-dimethyl-formamide; water / 6 h / 120 °C View Scheme |
- 18780-67-1
4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoic acid
- 24697-74-3
Leonurine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: thionyl chloride / 1 h / Reflux 2.1: triethylamine; dmap / dichloromethane / 6 h / 0 - 20 °C 3.1: ammonium hydroxide / methanol / 4 h / 20 °C 3.2: Raney nickel / 10 h / 20 °C 4.1: water; N,N-dimethyl-formamide / 6 h / 120 °C View Scheme | |
| Multi-step reaction with 5 steps 1: thionyl chloride / Reflux 2: triethylamine; dmap / dichloromethane / 0 - 20 °C 3: ammonium hydroxide / methanol / 20 °C 4: hydrogen / methanol / 10 h / 25 °C / 760.05 Torr 5: N,N-dimethyl-formamide; water / 6 h / 120 °C View Scheme |
- 530-57-4
3,5-dimethoxy-4-hydroxybenzoic acid
- 24697-74-3
Leonurine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: sodium hydroxide / 6 h / Cooling 2: thionyl chloride / Reflux 3: triethylamine; dmap / dichloromethane / 0 - 20 °C 4: ammonium hydroxide / methanol / 20 °C 5: hydrogen / methanol / 10 h / 25 °C / 760.05 Torr 6: N,N-dimethyl-formamide; water / 6 h / 120 °C View Scheme | |
| Multi-step reaction with 5 steps 1.1: dmap / dichloromethane / 20 h 2.1: N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 1 h / 20 °C 2.2: 6 h / 20 °C 3.1: trifluoromethylsulfonic anhydride; triethylamine / dichloromethane / 6 h 4.1: acetic acid; zinc / 2 h 5.1: N,N-dimethyl-formamide / 5 h / 140 °C View Scheme | |
| Multi-step reaction with 4 steps 1: triethylamine / dichloromethane / 5 h / 20 °C 2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 20 °C 3: sodium hydroxide / methanol / 20 °C 4: zinc dibromide / dichloromethane / 20 °C View Scheme |
- 24697-74-3
Leonurine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: ammonium hydroxide / methanol / 20 °C 2: hydrogen / methanol / 10 h / 25 °C / 760.05 Torr 3: N,N-dimethyl-formamide; water / 6 h / 120 °C View Scheme |
- 24697-74-3
Leonurine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: trifluoromethylsulfonic anhydride; triethylamine / dichloromethane / 6 h 2: acetic acid; zinc / 2 h 3: N,N-dimethyl-formamide / 5 h / 140 °C View Scheme |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 140℃; for 5h; | 17 g |
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Specification
Leonurine hydrochloride(CAS NO.24697-74-3) is one of the chemical constituents of the South African plant Leonotis leonurus. IT is also called 4-hydroxy-3,5-dimethoxybenzoic acid d-guanidinobutyl ester; syringic acid d-guanidinobutyl ester; [4-(4-hydroxy-3,5-dimethoxybenzoyloxy)butyl]guanidine; 4-guanidino-1-butanol syringate. It is a mildly psychoactive alkaloid found in species Leonotis nepetifolia, Leonotis artemisia as well as other plants of family Lamiaceae. Leonurine hydrochloride is easily extracted into water, as well as from the essential oil of Leonurus sibiricus.
Physical properties about Leonurine hydrochloride are: (1)ACD/LogP: 2.503; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.50; (4)ACD/LogD (pH 7.4): 0.47; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 5.47; (8)ACD/KOC (pH 7.4): 5.01; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.554; (13)Molar Refractivity: 76.902 cm3; (14)Molar Volume: 240.086 cm3; (15)Polarizability: 30.486 10-24cm3; (16)Surface Tension: 46.8089981079102 dyne/cm; (17)Density: 1.297 g/cm3; (18)Flash Point: 275.311 °C; (19)Enthalpy of Vaporization: 83.749 kJ/mol; (20)Boiling Point: 531.615 °C at 760 mmHg
Uses of Leonurine hydrochloride: Leonurine hydrochloride is used with blood stasis, swelling of the role of diuresis, it is a traditional healer. It can be inhibit platelet aggregation, prevent thrombosis; it also be used as peripheral vascular dilatation and reduce vascular resistance. At the last it can be certain antihypertensive.
You can still convert the following datas into molecular structure:
(1)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);
(2)InChIKey=WNGSUWLDMZFYNZ-UHFFFAOYSA-N;
(3)SmilesC(c1cc(c(c(c1)OC)O)OC)(=O)OCCCCNC(=N)N;