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Cas Database

Name	Moxonidine	EINECS	629-833-3
CAS No.	75438-57-2	Density	1.52 g/cm³
PSA	71.43000	LogP	0.65550
Solubility	800.3mg/L(temperature not stated)	Melting Point	217-219 °C
Formula	C₉H₁₂ClN₅O	Boiling Point	364.7 °C at 760 mmHg
Molecular Weight	241.68	Flash Point	174.3 °C
Transport Information	N/A	Appearance	crystal
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	2-(6-Chloro-4-methoxy-2-methylpyrimidin-5-ylamino)-2-imidazoline;BDF 5895;BE 5895;Cynt;LY 326869;Lomox;Moxon;Moxonidine;Norcynt;Normoxocin;Nucynt;Physiotens;	Article Data	13

Moxonidine Synthetic route

mono-Moxonidine oxalate: 287099-40-5
mono-Moxonidine oxalate

A: 352457-35-3
4,6-dichloro-2-methyl-5-(2-imidazolin-2-yl)-aminopyrimidine

B: 75439-01-9
4,6-dimethoxy-2-methyl-5-(2-imidazolin-2-yl)-aminopyrimidine

C: 75438-57-2
moxonidine

Conditions

Conditions	Yield
With sodium hydroxide In water at 20℃; for 1h; pH=10 - 11; Product distribution / selectivity;	A n/a B n/a C 94%

: 67-56-1
methanol

: 75438-54-9
4,6-dichloro-2-methyl-5-(1-acetyl-2-imidazolin-2-yl)-aminopyrimidine

A: 75439-01-9
4,6-dimethoxy-2-methyl-5-(2-imidazolin-2-yl)-aminopyrimidine

B: 75438-57-2
moxonidine

Conditions

Conditions	Yield
With potassium carbonate at 65℃; for 3h; Product distribution / selectivity;	A n/a B 90.7%

: 67-56-1
methanol

: 75438-54-9
4,6-dichloro-2-methyl-5-(1-acetyl-2-imidazolin-2-yl)-aminopyrimidine

A: 352457-35-3
4,6-dichloro-2-methyl-5-(2-imidazolin-2-yl)-aminopyrimidine

B: 75439-01-9
4,6-dimethoxy-2-methyl-5-(2-imidazolin-2-yl)-aminopyrimidine

C: 75438-57-2
moxonidine

Conditions

Conditions	Yield
With sodium hydrogencarbonate In water at 65℃; for 6h; Product distribution / selectivity;	A n/a B n/a C 88.3%
With potassium hydrogencarbonate In water at 65℃; for 10h; Product distribution / selectivity;	A n/a B n/a C 88.3%
With potassium hydroxide; potassium carbonate at 20℃; for 16h; Product distribution / selectivity;	A n/a B n/a C 85.9%

: 67-56-1
methanol

: 75438-54-9
4,6-dichloro-2-methyl-5-(1-acetyl-2-imidazolin-2-yl)-aminopyrimidine

A: 352457-35-3
4,6-dichloro-2-methyl-5-(2-imidazolin-2-yl)-aminopyrimidine

B: 75438-57-2
moxonidine

Conditions

Conditions	Yield
With sodium hydroxide In water at 25℃; for 24h; Product distribution / selectivity;	A n/a B 88.3%
With potassium hydroxide at 25℃; for 12h; Product distribution / selectivity;	A n/a B 88.3%

: 75438-54-9
4,6-dichloro-2-methyl-5-(1-acetyl-2-imidazolin-2-yl)-aminopyrimidine

: 124-41-4
sodium methylate

A: 352457-35-3
4,6-dichloro-2-methyl-5-(2-imidazolin-2-yl)-aminopyrimidine

B: 75439-01-9
4,6-dimethoxy-2-methyl-5-(2-imidazolin-2-yl)-aminopyrimidine

C: 75438-57-2
moxonidine

Conditions

Conditions	Yield
In methanol at 0 - 65℃; for 1.5 - 48h; Product distribution / selectivity;	A n/a B n/a C 84.7%
In tetrahydrofuran at 25℃; for 30h; Product distribution / selectivity;	A n/a B n/a C 76.4%
In toluene at 25℃; for 30h; Product distribution / selectivity;	A n/a B n/a C 66.8%

: 67-56-1
methanol

: 75438-54-9
4,6-dichloro-2-methyl-5-(1-acetyl-2-imidazolin-2-yl)-aminopyrimidine

: 75438-57-2
moxonidine

Conditions

Conditions	Yield
With pyrographite; 1,8-diazabicyclo[5.4.0]undec-7-ene at 65℃; for 3.5h;	84.4%
With potassium hydroxide at 20℃; for 30h; Product distribution / selectivity;	83.5%
With tetrabutylammomium bromide; water; sodium hydroxide In dichloromethane at 20 - 35℃; for 2.5h; pH-value; Reagent/catalyst; Solvent; Temperature;	3.43 g

: 75438-54-9
4,6-dichloro-2-methyl-5-(1-acetyl-2-imidazolin-2-yl)-aminopyrimidine

: 75438-57-2
moxonidine

Conditions

Conditions	Yield
With potassium hydroxide In methanol; water at 20℃; for 31h;	83.5%
With sodium methylate In methanol; water
In tetrahydrofuran; methanol

: 75438-54-9
4,6-dichloro-2-methyl-5-(1-acetyl-2-imidazolin-2-yl)-aminopyrimidine

: 124-41-4
sodium methylate

A: 352457-35-3
4,6-dichloro-2-methyl-5-(2-imidazolin-2-yl)-aminopyrimidine

B: 75438-57-2
moxonidine

Conditions

Conditions	Yield
In methanol at 0℃; for 48h; Product distribution / selectivity;	A n/a B 77.6%

: 75438-54-9
4,6-dichloro-2-methyl-5-(1-acetyl-2-imidazolin-2-yl)-aminopyrimidine

: 124-41-4
sodium methylate

A: 75439-01-9
4,6-dimethoxy-2-methyl-5-(2-imidazolin-2-yl)-aminopyrimidine

B: 75438-57-2
moxonidine

Conditions

Conditions	Yield
In dimethyl sulfoxide at 25℃; for 30h; Product distribution / selectivity;	A n/a B 76.4%

: 75438-54-9
4,6-dichloro-2-methyl-5-(1-acetyl-2-imidazolin-2-yl)-aminopyrimidine

A: 352457-35-3
4,6-dichloro-2-methyl-5-(2-imidazolin-2-yl)-aminopyrimidine

B: 75439-01-9
4,6-dimethoxy-2-methyl-5-(2-imidazolin-2-yl)-aminopyrimidine

C: 75438-57-2
moxonidine

Conditions

Conditions	Yield
Stage #1: 4,6-dichloro-2-methyl-5-(1-acetyl-2-imidazolin-2-yl)-aminopyrimidine With potassium carbonate In methanol at 47 - 52℃; for 5h; Stage #2: With water; acetic acid In methanol for 0.5h; Stage #3: With ammonia In methanol; water for 1h; Product distribution / selectivity;

Moxonidine Specification

The IUPAC name of Moxonidine is 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine. With the CAS registry number 75438-57-2, it is also named as 5-Pyrimidinamine, 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl-. The product's categories are API's; Antihypertensive; Cardiovascular Agents; Drug Agent. Besides, it is crystal. In addition, its molecular formula is C₉H₁₂ClN₅O and molecular weight is 241.68.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.39; (4)ACD/LogD (pH 7.4): -1.67; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.68; (13)Molar Refractivity: 59.81 cm³; (14)Molar Volume: 158.1 cm³; (15)Surface Tension: 51.7 dyne/cm; (16)Density: 1.52 g/cm³; (17)Melting Point: 217-219 °C; (18)Flash Point: 174.3 °C; (19)Enthalpy of Vaporization: 61.09 kJ/mol; (20)Boiling Point: 364.7 °C at 760 mmHg; (21)Vapour Pressure: 1.66E-05 mmHg at 25 °C.

Preparation of Moxonidine: first, please use 5-Amino-4,6-dichloro-2-methy pyrimidine to react with 1-Acetyl-2-imidazolidinone. And then use the resultant to react with Sodium methoxide. And you would obtain this chemical.

Uses of Moxonidine: this chemical is an antihypertensive drug licensed for the treatment of mild to moderate essential hypertension. Moreover, it is a selective agonist at the imidazoline receptor subtype 1 (I₁). It can also promote sodium excretion to improve insulin resistance and glucose tolerance and protect against hypertensive target organ damage, such as kidney disease and cardiac hypertrophy.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1nc(nc(OC)c1N/C2=N/CCN2)C
(2)InChI: InChI=1/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)
(3)InChIKey: WPNJAUFVNXKLIM-UHFFFAOYAJ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	oral	780mg/kg/39W- (780mg/kg)	LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), ZONAL" LIVER: "JAUNDICE, CHOLESTATIC" SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Lancet. Vol. 350, Pg. 1822, 1997.

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