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[ CAS No. 1239647-60-9 ] {[proInfo.proName]}

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Chemical Structure| 1239647-60-9
Chemical Structure| 1239647-60-9
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Product Details of [ 1239647-60-9 ]

CAS No. :1239647-60-9 MDL No. :MFCD11846610
Formula : C6H5ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :LXNPYPUQZKXAIW-UHFFFAOYSA-N
M.W : 168.58 Pubchem ID :71627145
Synonyms :

Calculated chemistry of [ 1239647-60-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.4
TPSA : 56.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.22 mg/ml ; 0.00725 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 2.67 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.96
Solubility : 1.83 mg/ml ; 0.0109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 1239647-60-9 ]

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 [ 1239647-60-9 ]

* 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 [ 1239647-60-9 ]
  • Downstream synthetic route of [ 1239647-60-9 ]

[ 1239647-60-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 78852-50-3 ]
  • [ 1239647-60-9 ]
YieldReaction ConditionsOperation in experiment
2 g With hydroxylamine hydrochloride; N-ethyl-N,N-diisopropylamine In methanol; ethanol at 60℃; for 2 h; Hydroxylammonium chloride (4.4 g) was suspended in methanol (35 mL) and ethanol (35 mL) and Hiinig Base (10.2 mL) was added at r.t. The mixture was heated to 60° C, Int21.01 (4.4 g) was added portionwise, and the mixture was stirred at 60° C for 2h. The solvent was removed in vacuum and water (150 mL) was added. A solid was collected by filtration and was washed with water and dried in vacuum. Yield: 2.0 g of the title compound. 1H-NMR (300 MHz, DMSO-d6): δ [ppm] = 6.09 (2H), 7.28-7.37 (1 H), 7.39-7.49 (1 H), 8.84 (1 H).
2.0 g With hydroxylamine hydrochloride; N-ethyl-N,N-diisopropylamine In methanol; ethanol at 60℃; for 2 h; Hydroxylammonium chloride (4.4 g) was suspended in methanol (35 mL), and ethanol (35 mL) and Hiinig Base (10.2 mL) were added at r.t. The mixture was heated to 60°C, Int11.01 (4.4 g) was added portionwise, and the mixture was stirred at 60 °C for 2h. The solvent was removed in vacuum and water (150 mL) was added. A solid was collected by filtration and was washed with water and dried in vacuum. Yield: 2.0 g of the title compound.1H-NMR (300 MHz, DMSO-d6): δ [ppm] = 6.09 (2H), 7.28-7.37 (1 H), 7.39-7.49 (1 H), 8.84 (1 H).
2 g With hydroxylamine hydrochloride; N-ethyl-N,N-diisopropylamine In methanol; ethanol at 20 - 60℃; for 2 h; Hydroxylammonium chloride (4.4 g) was suspended in methanol (35 mL) andethanol (35 mL) and Hünig Base (10.2 mL) was added at r.t. The mixture washeated to 60°C, Int2l.01 (4.4 g) was added portionwise, and the mixture was stirred at 60°C for 2h. The solvent was removed in vacuum and water (150 mL) was added. A solid was collected by filtration and was washed with water and dried in vacuum.Yield: 2.0 g of the title compound.1H-NMR (300 MHz, DMSO-d6): 6 [ppm] = 6.09 (2H), 7.28-7.37 (1H), 7.39-7.49
2 g With hydroxylamine hydrochloride; N-ethyl-N,N-diisopropylamine In methanol; ethanol at 60℃; for 2 h; Hydroxylammonium chloride (4.4 g) was suspended in methanol (35 mL) and ethanol (35 mL) and Hünig Base (10.2 mL) was added at r.t. The mixture was heated to 60° C., Int21.01 (4.4 g) was added portionwise, and the mixture was stirred at 60° C. for 2 h. The solvent was removed in vacuum and water (150 mL) was added. A solid was collected by filtration and was washed with water and dried in vacuum.Yield: 2.0 g of the title compound.1H-NMR (300 MHz, DMSO-d6): δ [ppm]=6.09 (2H), 7.28-7.37 (1H), 7.39-7.49 (1H), 8.84 (1H).

Reference: [1] Patent: WO2014/9219, 2014, A1, . Location in patent: Page/Page column 111
[2] Patent: WO2014/195276, 2014, A1, . Location in patent: Page/Page column 113-114
[3] Patent: WO2014/198647, 2014, A2, . Location in patent: Page/Page column 79
[4] Patent: US2015/148542, 2015, A1, . Location in patent: Paragraph 0531; 0532; 0533; 0534
  • 2
  • [ 1072-98-6 ]
  • [ 1239647-60-9 ]
Reference: [1] Patent: WO2014/9219, 2014, A1,
[2] Patent: WO2014/195276, 2014, A1,
[3] Patent: WO2014/198647, 2014, A2,
[4] Patent: US2015/148542, 2015, A1,
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