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5098-11-3

Basic Information
CAS No.: 5098-11-3
Name: 1H-Imidazole-4-carbonitrile,5-amino-
Article Data: 24
Cas Database
Molecular Structure:
Molecular Structure of 5098-11-3 (1H-Imidazole-4-carbonitrile,5-amino-)
Formula: C4H4N4
Molecular Weight: 108.103
Synonyms: Imidazole-4(or5)-carbonitrile, 5(or 4)-amino- (7CI);Imidazole-4-carbonitrile, 5-amino-(8CI);4-Amino-1H-imidazole-5-carbonitrile;4-Amino-5-cyanoimidazole;4-Aminoimidazole-5-carbonitrile;5-Amino-1H-imidazole-4-carbonitrile;5-Amino-4-cyanoimidazole;5-Amino-4-imidazolecarbonitrile;NSC 139091;
EINECS: 225-816-6
Density: 1.42 g/cm3
Melting Point: 131 °C
Boiling Point: 557.7 °C at 760 mmHg
Flash Point: 291.1 °C
Solubility: N/A
Appearance: off-white to pale yellow solid
Hazard Symbols: Xn
Risk Codes: 23/24/25
Safety: 22-36/37/39-45
Transport Information: N/A
PSA: 78.49000
LogP: 0.44478
Synthetic route
52773-49-6

4-chloroimidazo<4,5-d>-1,2,3-triazine

5098-11-3

5-amino-1H-imidazole-4-carbonitrile

Conditions
ConditionsYield
With ammonium hydroxide at 120 - 130℃; for 2h; high pressure;55%
With ammonium hydroxide at 120 - 130℃; for 2h; Product distribution; Mechanism; high pressure;55%
111267-83-5

N-(dicyanomethyl)methanimidate

5098-11-3

5-amino-1H-imidazole-4-carbonitrile

Conditions
ConditionsYield
With ammonia In methanol for 0.0833333h;51%
53000-41-2

4-diazo-4H-imidazole-5-carbonitrile

62-53-3

aniline

A

126965-18-2

4-imino-3-phenylimidazo<4,5-d>-1,2,3-triazine

B

5098-11-3

5-amino-1H-imidazole-4-carbonitrile

Conditions
ConditionsYield
In chloroform at 5℃; for 2h;A 51%
B 12%
53000-41-2

4-diazo-4H-imidazole-5-carbonitrile

5098-11-3

5-amino-1H-imidazole-4-carbonitrile

Conditions
ConditionsYield
With ammonium hydroxide In ethanol for 1h; Ambient temperature;45%
With ammonium hydroxide In ethanol for 1h; Product distribution; Mechanism; Ambient temperature;45%
133123-63-4

N-(2-amino-1,2-dicyano-vinyl)-formimydic acid ethyl ester

A

1208986-24-6

4,5-diamino-6-cyanopyrimidine

B

5098-11-3

5-amino-1H-imidazole-4-carbonitrile

Conditions
ConditionsYield
With guanidine hydrochloride; 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran; ethanol at 10℃; for 1728h; Inert atmosphere;A 2%
B 4%
81693-59-6

5-amino-4-(cyanoformimidoyl)-1H-imidazole

5098-11-3

5-amino-1H-imidazole-4-carbonitrile

Conditions
ConditionsYield
In water Ambient temperature; base;
72-40-2

5-aminoimidazole-4-carboxamide hydrochloride

5098-11-3

5-amino-1H-imidazole-4-carbonitrile

Conditions
ConditionsYield
With trichlorophosphate for 3.5h; Heating / reflux;
With trichlorophosphate for 3.5h; Heating / reflux;
1187-42-4

diaminomaleonitrile

149-73-5

trimethyl orthoformate

A

5098-11-3

4-amino-1H-imidazole-5-carbonitrile

B

5098-11-3

5-amino-1H-imidazole-4-carbonitrile

Conditions
ConditionsYield
Stage #1: diaminomaleonitrile; trimethyl orthoformate With methanesulfonic acid In tetrahydrofuran at 40℃; for 1h;
Stage #2: With ammonia In tetrahydrofuran; water at 30℃; for 1h;
71749-37-6

N-(2-amino-1,2-dicyanovinyl)formamidine

A

1122-28-7

4,5-dicyano-1H-imidazole

B

1314916-41-0

C5H8N4O

C

5098-11-3

4-amino-1H-imidazole-5-carbonitrile

D

5098-11-3

5-amino-1H-imidazole-4-carbonitrile

Conditions
ConditionsYield
With sodium hydroxide In water at 20℃; for 20h;
71749-37-6

N-(2-amino-1,2-dicyanovinyl)formamidine

81693-59-6

5-amino-4-(cyanoformimidoyl)-1H-imidazole

A

5098-11-3

4-amino-1H-imidazole-5-carbonitrile

B

5098-11-3

5-amino-1H-imidazole-4-carbonitrile

Conditions
ConditionsYield
Stage #1: N-(2-amino-1,2-dicyanovinyl)formamidine; 5-amino-4-(cyanoformimidoyl)-1H-imidazole With sodium hydroxide In water at 30 - 40℃; for 1h;
Stage #2: With hydrogenchloride In water pH=6;
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Specification

The 5-Amino-1H-imidazol-4-carbonitrile, its cas register number is . It also can be called as 1H-Imidazole-4-carbonitrile,5-amino- and the IUPAC name about this chemicals is 4-amino-1H-imidazole-5-carbonitrile. It belongs to the following product categories, such as Variousamine, Heterocyclic Compounds, Heterocycles and so on. It is a off-white to pale yellow solid.

Following are the chemical properties about 5-Amino-1H-imidazol-4-carbonitrile: (1)#H bond acceptors: 4 ; (2)#H bond donors: 3 ; (3)#Freely Rotating Bonds: 1 ; (4)Polar Surface Area: 44.85Å2 ; (5)Index of Refraction: 1.621 ; (6)Molar Refractivity: 26.66 cm3 ; (7)Molar Volume: 75.7 cm3 ; (8)Polarizability: 10.56x10-24cm3 ; (9)Surface Tension: 97.1 dyne/cm ; (10)Enthalpy of Vaporization: 83.96 kJ/mol ; (11)Vapour Pressure: 1.79E-12 mmHg at 25°C

The 5-Amino-1H-imidazol-4-carbonitrile is a dangerous chemical, because it is toxic by inhalation, in contact with skin and if swallowed. In the using process, please be more careful, you need to wear suitable protective clothing, gloves and eye/face protection and not breathe dust. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

This chemical can be described computed from structure:
(1)Canonical SMILES: C1=NC(=C(N1)C#N)N
(2)InChI: InChI=1S/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8) 
(3)InChIKey: XEPBRDBFOSKYCF-UHFFFAOYSA-N