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[ CAS No. 36070-79-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36070-79-8
Chemical Structure| 36070-79-8
Chemical Structure| 36070-79-8
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Product Details of [ 36070-79-8 ]

CAS No. :36070-79-8 MDL No. :MFCD02258395
Formula : C5H4ClN3O Boiling Point : -
Linear Structure Formula :- InChI Key :JEERXOCCQAMKAF-UHFFFAOYSA-N
M.W : 157.56 Pubchem ID :1282529
Synonyms :

Calculated chemistry of [ 36070-79-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.14
TPSA : 68.87 Ų

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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : 0.28
Log Po/w (WLOGP) : 0.23
Log Po/w (MLOGP) : -1.01
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.37
Solubility : 6.7 mg/ml ; 0.0425 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 8.12 mg/ml ; 0.0515 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.84
Solubility : 2.25 mg/ml ; 0.0143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 36070-79-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 36070-79-8 ]

* 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.

  • Upstream synthesis route of [ 36070-79-8 ]
  • Downstream synthetic route of [ 36070-79-8 ]

[ 36070-79-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 14508-49-7 ]
  • [ 77287-34-4 ]
  • [ 21279-62-9 ]
  • [ 36070-79-8 ]
  • [ 21279-64-1 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 10, p. 2493 - 2501
[2] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 10, p. 2493 - 2501
  • 2
  • [ 23688-89-3 ]
  • [ 36070-79-8 ]
YieldReaction ConditionsOperation in experiment
34%
Stage #1: With 1-methyl-piperazine; isobutyl chloroformate In N,N-dimethyl-formamide at -40 - -20℃; for 0.333333 h;
Stage #2: With ammonia In water; N,N-dimethyl-formamide for 0.25 h;
Intermediate 13-2: 6-chloropyrazine-2-carboxamideA solution of 6-chloro-pyrazine carboxylic acid (2.0O g, 12.62 mmol) in DMF (7 mL) was cooled to -40 0C. NMP (2.77 mL, 25.23 mmol) and isobutyl chloroformate 3.27 mL, 25.23 mmol) were added. The temperature was allowed to increase to -20 0C during 20 min and then NH4OH was added. A precipitate was rapidly formed and after 15 min it was filtered off and washed with water. Crystallization from EtOH gave the title compound (670 mg, 34 percent) as light-brown needles.1H NMR (500 MHz, DMSO) δ 7.93 (br s, IH), 8.24 (br s, IH), 8.99 (s, IH), 9.12 (s, IH).
Reference: [1] Patent: WO2009/81195, 2009, A1, . Location in patent: Page/Page column 77
[2] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 2, p. 450 - 453
  • 3
  • [ 4774-14-5 ]
  • [ 151-50-8 ]
  • [ 36070-79-8 ]
YieldReaction ConditionsOperation in experiment
32% With water In DMF (N,N-dimethyl-formamide) at 100℃; for 3 h; To a solution of 2, 6-dichloropyrazine (50 mg, 0.34 mmol) in DMF (1 mL) was added a solution of potassium cyanide (24 mg, 0.37 mmol) in H20 (1 mL). After stirring for 3 h at 100 °C, the reaction mixture was cooled to r. T., poured into H20 (10 mL) and extracted with EtOAc three times. The combined organic layer was dried over MGS04, filtered and concentrated. The crude product wa purified by column chromatography (silica gel, EtOAc: Hexane, 3: 7) to give 15 mg of the desired product. Yield: 32percent. 20. 1. a 6-CLALOROPVRAZINE-2-CARBOXYLIC ACID AMIDE MS M/Z 158.1 (M + 1).
Reference: [1] Patent: WO2004/37784, 2004, A2, . Location in patent: Page 73
  • 4
  • [ 148673-71-6 ]
  • [ 36070-79-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 2, p. 450 - 453
  • 5
  • [ 14508-49-7 ]
  • [ 77287-34-4 ]
  • [ 21279-62-9 ]
  • [ 36070-79-8 ]
  • [ 21279-64-1 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 10, p. 2493 - 2501
[2] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 10, p. 2493 - 2501
  • 6
  • [ 98-97-5 ]
  • [ 36070-79-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 2, p. 450 - 453
  • 7
  • [ 6863-74-7 ]
  • [ 36070-79-8 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 10, p. 2493 - 2501
  • 8
  • [ 768-36-5 ]
  • [ 36070-79-8 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 10, p. 2493 - 2501
  • 9
  • [ 14508-49-7 ]
  • [ 77287-34-4 ]
  • [ 21279-62-9 ]
  • [ 36070-79-8 ]
  • [ 21279-64-1 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 10, p. 2493 - 2501
[2] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 10, p. 2493 - 2501
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