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[ CAS No. 299930-70-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 299930-70-4
Chemical Structure| 299930-70-4
Chemical Structure| 299930-70-4
Structure of 299930-70-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 299930-70-4 ]

CAS No. :299930-70-4 MDL No. :MFCD00463968
Formula : C4H4ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UEDIAFCRVLLBSS-UHFFFAOYSA-N
M.W : 161.55 Pubchem ID :59620018
Synonyms :

Calculated chemistry of [ 299930-70-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.32
TPSA : 63.64 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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : -0.97
Consensus Log Po/w : 0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.63 mg/ml ; 0.0163 mol/l
Class : Very soluble
Log S (Ali) : -1.95
Solubility : 1.83 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.78
Solubility : 26.6 mg/ml ; 0.164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 299930-70-4 ]

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

Application In Synthesis of [ 299930-70-4 ]

* 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 [ 299930-70-4 ]
  • Downstream synthetic route of [ 299930-70-4 ]

[ 299930-70-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 20055-00-9 ]
  • [ 299930-70-4 ]
Reference: [1] Patent: WO2016/144848, 2016, A1, . Location in patent: Page/Page column 39
[2] Patent: WO2016/144846, 2016, A1, . Location in patent: Page/Page column 58
[3] Patent: WO2016/144849, 2016, A1, . Location in patent: Page/Page column 34
[4] Patent: WO2016/144847, 2016, A1, . Location in patent: Page/Page column 37
  • 2
  • [ 63425-54-7 ]
  • [ 299930-70-4 ]
YieldReaction ConditionsOperation in experiment
3 g at 0 - 27℃; for 6 h; To a stirred solution of 3-chloro-1-methyl-1H-pyrazole 59 (4.0 g, 34 mmol) in Conc. H2S04 (4.0 mL) was added Fuming HNO3 (3.6 g, 120.0 mmol) dropwise at 0°C and the mixture was stirred at RT for 6h. The mixture was then quenched slowly with ice, white solid precipitated out was filtered & dried over vacuum to obtain 3- chloro-1-methyl-4-nitro-1H-pyrazole (3.0 g, 54 percent yield) as white solid. ‘HNMR (400 MHz, CDCl3): ö 8.16 (s, 1H), 3.94 (s, 3H).
Reference: [1] Patent: WO2010/139731, 2010, A1, . Location in patent: Page/Page column 98
[2] Patent: WO2015/25197, 2015, A1, . Location in patent: Paragraph 000130
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