Product Name

  • Name

    Dicyclanil

  • EINECS
  • CAS No. 112636-83-6
  • Article Data4
  • CAS DataBase
  • Density 1.449 g/cm3
  • Solubility
  • Melting Point 250.5-252.4oC
  • Formula C8H10N6
  • Boiling Point 543.639 °C at 760 mmHg
  • Molecular Weight 190.208
  • Flash Point 282.583 °C
  • Transport Information UN 3077
  • Appearance White microcrystalline powder
  • Safety 36/37/39-61
  • Risk Codes 20/22-51/53
  • Molecular Structure Molecular Structure of 112636-83-6 (Dicyclanil)
  • Hazard Symbols HarmfulXn, DangerousN
  • Synonyms 2-(Cyclopropylamino)-4,6-diamino-5-cyanopyrimidine;4,6-Diamino-2-(cyclopropylamino)-5-pyrimidinecarbonitrile;
  • PSA 113.64000
  • LogP 1.32238

Synthetic route

4,6-diamino-5-fluoro-2-cyclopropylaminopyrimidine

4,6-diamino-5-fluoro-2-cyclopropylaminopyrimidine

potassium ferrocyanide

potassium ferrocyanide

2-cyclopropylamino-4,6-diamino-5-cyanopyrimidine
112636-83-6

2-cyclopropylamino-4,6-diamino-5-cyanopyrimidine

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 100℃; for 3.5h; Temperature; Large scale;80%
4,6-diamino-2-chloro-5-cyanopyrimidine
18340-56-2

4,6-diamino-2-chloro-5-cyanopyrimidine

Cyclopropylamine
765-30-0

Cyclopropylamine

2-cyclopropylamino-4,6-diamino-5-cyanopyrimidine
112636-83-6

2-cyclopropylamino-4,6-diamino-5-cyanopyrimidine

Conditions
ConditionsYield
With potassium hydroxide In acetonitrile for 5h; Reagent/catalyst; Solvent; Reflux;68.7%
dimethyl N-cyanodithioiminocarbonate
10191-60-3

dimethyl N-cyanodithioiminocarbonate

Cyclopropylamine
765-30-0

Cyclopropylamine

malononitrile
109-77-3

malononitrile

2-cyclopropylamino-4,6-diamino-5-cyanopyrimidine
112636-83-6

2-cyclopropylamino-4,6-diamino-5-cyanopyrimidine

Conditions
ConditionsYield
Stage #1: malononitrile With sodium methylate In methanol at 0 - 5℃; for 0.5h;
Stage #2: dimethyl N-cyanodithioiminocarbonate In methanol at 0 - 5℃; for 12h;
Stage #3: Cyclopropylamine Further stages;		80 g
...Expand
2-cyclopropylamino-4,6-diamino-5-cyanopyrimidine
112636-83-6

2-cyclopropylamino-4,6-diamino-5-cyanopyrimidine

A

2,4,6-triamino-pyrimidine-5-carbonitrile

2,4,6-triamino-pyrimidine-5-carbonitrile

B

3-amino-N-(4,6-diamino-pyrimidine-5-carbonitrile)-acetamide

3-amino-N-(4,6-diamino-pyrimidine-5-carbonitrile)-acetamide

C

3-amino-N-(4,6-diamino-pyrimidine-5-carbonitrile)-3-ol-propionaldehyde

3-amino-N-(4,6-diamino-pyrimidine-5-carbonitrile)-3-ol-propionaldehyde

Conditions
ConditionsYield
With water pH=6.2; Product distribution; Further Variations:; Reagents; var. time; UV-irradiation;
...Expand

Dicyclanil Specification

The Dicyclanil is an organic compound with the formula C8H10N6. The IUPAC name of this chemical is 4,6-diamino-2-(cyclopropylamino)pyrimidine-5-carbonitrile. With the CAS registry number 112636-83-6, it is also named as 2-(Cyclopropylamino)-4,6-diamino-5-cyanopyrimidine. Additionally, this chemical should be stored at the temperature of 0-6°C.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.46; (4)ACD/LogD (pH 7.4): -0.44; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.25; (8)ACD/KOC (pH 7.4): 13.68; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.68; (13)Molar Refractivity: 49.62 cm3; (14)Molar Volume: 131.2 cm3; (15)Polarizability: 19.67×10-24 cm3; (16)Surface Tension: 100.1 dyne/cm; (17)Enthalpy of Vaporization: 82.21 kJ/mol; (18)Vapour Pressure: 7.04E-12 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 10; (21)Exact Mass: 190.096694; (22)MonoIsotopic Mass: 190.096694; (23)Topological Polar Surface Area: 114; (24)Heavy Atom Count: 14; (25)Complexity: 242.

When you are using this chemical, please be cautious about it as the following: 
It is not only harmful by inhalation and if swallowed, but also toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. Avoid release to the environment. Refer to special instructions / safety data sheets. 

People can use the following data to convert to the molecule structure.
1. SMILES:N#Cc1c(nc(nc1N)NC2CC2)N
2. InChI:InChI=1/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14) 
3. InChIKey:PKTIFYGCWCQRSX-UHFFFAOYAI

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