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[ CAS No. 151-18-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 151-18-8
Chemical Structure| 151-18-8
Structure of 151-18-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 151-18-8 ]

Related Doc. of [ 151-18-8 ]

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Product Citations

Product Details of [ 151-18-8 ]

CAS No. :151-18-8 MDL No. :
Formula : C3H6N2 Boiling Point : -
Linear Structure Formula :H2NCH2CH2CN InChI Key :AGSPXMVUFBBBMO-UHFFFAOYSA-N
M.W : 70.09 Pubchem ID :1647
Synonyms :
Chemical Name :3-Aminopropanenitrile

Calculated chemistry of [ 151-18-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 18.99
TPSA : 49.81 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : -1.02
Log Po/w (WLOGP) : -0.14
Log Po/w (MLOGP) : -0.78
Log Po/w (SILICOS-IT) : -0.48
Consensus Log Po/w : -0.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.43
Solubility : 190.0 mg/ml ; 2.72 mol/l
Class : Highly soluble
Log S (Ali) : 0.46
Solubility : 203.0 mg/ml ; 2.89 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.27
Solubility : 37.5 mg/ml ; 0.535 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 151-18-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P201-P202-P260-P264-P270-P271-P281-P305+P351+P338-P330-P331-P363-P370+P378-P403+P233-P501 UN#:2735
Hazard Statements:H227-H302-H314-H361 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 151-18-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 151-18-8 ]

[ 151-18-8 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 151-18-8 ]
  • [ 3034-48-8 ]
  • [ 43152-45-0 ]
  • 2
  • [ 79-37-8 ]
  • [ 151-18-8 ]
  • [ 109012-24-0 ]
  • [ 109012-26-2 ]
  • [ 109012-25-1 ]
  • 3
  • [ 151-18-8 ]
  • [ 53308-95-5 ]
  • tert-butyl 1-[(2-cyanoethyl)amino]carbonyl}butylcarbamate [ No CAS ]
  • 4
  • [ 151-18-8 ]
  • [ 51631-50-6 ]
  • [ 1224868-15-8 ]
  • 5
  • [ 151-18-8 ]
  • [ 420-04-2 ]
  • [ 72858-79-8 ]
  • [ 698-29-3 ]
YieldReaction ConditionsOperation in experiment
93.3% Into a 250 ml four-necked flask, 25 g of isopropyl alcohol, 7.0 g (0.1 mole) of 3-aminopropionitrile, 20.4 g(0.1 mol) of triisopropyl orthoacetate at 50 to 55 C for 2 hours. (0.12 mol) of cyanamide at 55 to 60 C for 3 hours. Then, a solution of 20.0 g of 20% by weight sodium isopropoxide in isopropanol was added and reacted at 40 to 45 C for 2 hours. About 5 grams of acetic acid to adjust the pH value of 3-4, 17 grams of 30% hydrogen peroxide, 35 ~ 40 C stirring reaction, the use of gas detection reaction, about 4 hours complete conversion. Then 100 g of water was added and filtered to give 12. 5 g of 2-methyl-4-amino-5-cyanopyrimidine as an off-white solid with a purity of 99.6% and a yield of 93.3%.
  • 6
  • [ 1445-45-0 ]
  • [ 151-18-8 ]
  • [ 420-04-2 ]
  • [ 698-29-3 ]
YieldReaction ConditionsOperation in experiment
98.1% To a 250 ml four-necked flask, 25 g of tetrahydrofuran was added,7.0 g (0.1 mole) of 3-aminopropionitrile, 12.0 g (0.1 mol) of trimethyl orthoacetate, and 50-55 C for 2 hours. Then, 5.0 g (0.12 mol) of cyanamide was added,55 ~ 60 C. After 3 hours of reaction, 6.0 g of a 27 wt% sodium methoxide methanol solution was added,30 ~ 35 C reaction for 2 hours; add 5 grams of acetic acid to adjust the pH value of 3-4, 17 grams of 30% hydrogen peroxide, 45 ~ 50 C stirring reaction, the use of gas detection reaction, about 3 hours complete conversion. Then 100 g of water was added and filtered to give 11. 8 g of 2-methyl-4-amino-5-cyanopyrimidine as an off-white solid with a GC purity of 99.7% and a yield of 98.1%.
  • 7
  • [ 151-18-8 ]
  • [ 420-04-2 ]
  • [ 78-39-7 ]
  • [ 698-29-3 ]
YieldReaction ConditionsOperation in experiment
91.8% To a 250 ml four-necked flask, 30 g of ethanol, 7.0 g (0.1 mol) of 3-aminopropionitrile, 16.2 g(? 1 mol) of triethyl orthoacetate,50 ~ 55 C reaction for 2 hours. Then, 5.0 g (0.12 mol) of cyanamide was added and reacted at 55 to 60 C for 3 hours.6 g of a 27 wt% ethanolic sodium ethoxide solution was added,35 ~ 45 C for 2 hours;Add about 5 grams of acetic acid adjusted pH value of 3-4, 17 grams of 30% hydrogen peroxide,40 ~ 45 C stirring reaction, the use of gas detection reaction, about 4 hours to complete conversion. Then 100 grams of water were added,Filtration gave 12.3 g of 2-methyl-4-amino-5-cyanopyrimidine as an off-white solid with a GC purity of 99.8% and a yield of 91.8%
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