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[ CAS No. 939412-86-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 939412-86-9
Chemical Structure| 939412-86-9
Structure of 939412-86-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 939412-86-9 ]

CAS No. :939412-86-9 MDL No. :MFCD09910171
Formula : C5H7Cl2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :YYVVOYJKQZWKFS-UHFFFAOYSA-N
M.W : 180.04 Pubchem ID :42614233
Synonyms :

Calculated chemistry of [ 939412-86-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.68
TPSA : 51.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 0.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.61
Solubility : 4.4 mg/ml ; 0.0245 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 14.4 mg/ml ; 0.0802 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.923 mg/ml ; 0.00513 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 939412-86-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 939412-86-9 ]

* 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.

  • Upstream synthesis route of [ 939412-86-9 ]
  • Downstream synthetic route of [ 939412-86-9 ]

[ 939412-86-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 939412-81-4 ]
  • [ 939412-86-9 ]
  • [ 936901-72-3 ]
Reference: [1] Patent: US2007/280928, 2007, A1, . Location in patent: Page/Page column 58
  • 2
  • [ 55557-52-3 ]
  • [ 939412-86-9 ]
YieldReaction ConditionsOperation in experiment
100% at 20℃; for 36 h; To a solution of 3-chloropyrazine-2-carbonitrile (Compound 101) (6.00 g, 43.0 mmol, 1.0 equiv.) In acetic acid (50 mL) was added Raney nickel (4.00 g) In the hydrogen ball under the room temperature reaction for 1.5 days. The reaction solution was filtered and the filtrate was taken dry and the residue was spin-fed with toluene (40 mL), 1 N HCl (15 mL) and toluene (40 mL) The residue was dissolved in tetrahydrofuran (30 mL), filtered, the cake was spin dried, To give (3-chloropyrazin-2-yl) methanamine hydrochloride (8.75 g, yield: 100percent). Black solid;
153.5 g
Stage #1: With hydrogen; acetic acid In water at 20℃;
Stage #2: With hydrogenchloride In diethyl ether; ethyl acetate at 20℃; Cooling with ice
To a solution of 3-chloropyrazine-2-carbonitrile (160 g, 1.147 mol) in acetic acid (1.5 L) was added Raney Nickel (50percent slurry in water, 70 g, 409 mmol). The resulting mixture was stirred under 4 bar hydrogen at room temperature overnight. Raney Nickel was removed by filtration over decalite and the filtrate was concentrated under reduced pressure and co-evaporated with toluene. The remaining brown solid was dissolved in ethyl acetate at 50°C and cooled on an ice-bath. 2M hydrogen chloride solution in diethyl ether (1.14 L) was added in 30 min. The mixture was allowed to stir at room temperature over weekend. The crystals were collected by filtration, washed with diethyl ether and dried under reduced pressure at 40°C. The product brown solid obtained was dissolved in methanol at 60°C. The mixture was filtered and partially concentrated, cooled to room temperature and diethyl ether (1000 ml) was added. The mixture was allowed to stir at room temperature overnight. The solids formed were collected by filtration, washed with diethyl ether and dried under reduced pressure at 40°C to give 153.5 g of (3-chloropyrazin-2-yl)methanamine. hydrochloride as a brown solid (74.4 percent, content 77 percent).
Reference: [1] Patent: CN106588937, 2017, A, . Location in patent: Paragraph 0152; 0158; 0159
[2] Patent: WO2013/10869, 2013, A1, . Location in patent: Page/Page column 25
[3] Patent: WO2013/10868, 2013, A1, . Location in patent: Page/Page column 29-30
[4] Patent: EP2548877, 2013, A1, . Location in patent: Paragraph 0143
[5] Patent: WO2016/24227, 2016, A1, . Location in patent: Paragraph 00207
[6] Patent: WO2017/100591, 2017, A1, . Location in patent: Paragraph 00352
  • 3
  • [ 867165-55-7 ]
  • [ 939412-86-9 ]
Reference: [1] Patent: US2007/129547, 2007, A1, . Location in patent: Page/Page column 4
  • 4
  • [ 939412-88-1 ]
  • [ 939412-86-9 ]
Reference: [1] Patent: US2007/129547, 2007, A1, . Location in patent: Page/Page column 4
  • 5
  • [ 939412-89-2 ]
  • [ 939412-86-9 ]
Reference: [1] Patent: US2007/129547, 2007, A1, . Location in patent: Page/Page column 5
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