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[ CAS No. 3107-33-3 ] {[proInfo.proName]}

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Chemical Structure| 3107-33-3
Chemical Structure| 3107-33-3
Structure of 3107-33-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3107-33-3 ]

CAS No. :3107-33-3 MDL No. :MFCD00100503
Formula : C7H8ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :XVVBLYYGZHLQDX-UHFFFAOYSA-N
M.W : 212.60 Pubchem ID :2733310
Synonyms :

Calculated chemistry of [ 3107-33-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.62
TPSA : 38.05 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) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 3.75
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 2.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.116 mg/ml ; 0.000545 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0714 mg/ml ; 0.000336 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.226 mg/ml ; 0.00106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 3107-33-3 ]

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 [ 3107-33-3 ]

* 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 [ 3107-33-3 ]
  • Downstream synthetic route of [ 3107-33-3 ]

[ 3107-33-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 401-78-5 ]
  • [ 3107-33-3 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With potassium phosphate; N,N'-bis(2,5-dimethylpyrrol-1-yl)oxalamide; cetyltrimethylammonim bromide; copper(I) bromide In water at 110℃; for 0.166667 h; Sealed tube; Inert atmosphere
Stage #2: With hydrazine hydrate In water at 110℃; for 1 h; Sealed tube; Inert atmosphere
Stage #3: With hydrogenchloride In dichloromethane; water
General procedure: CuBr (36 mg, 0.25 mmol, 2.5 mol percent), L3 (110 mg, 0.4 mmol,4 mol percent), H2O (0.5 mL), and K3PO4 (254 mg, 1.2 mmol) were mixedin a 15 mL screw cap test tube. After STAC (110 mg, 0.3 mmol,3 mol percent) and aryl bromide (10 mmol) were added, the resulting mixture was stirred at 80-110° C (bath temperature) for 10 min.Then K3PO4 (2.29 g, 10.8 mmol) and N2H4*H2O (1 g, 20 mmol) were added and argon (flow rate 5-7 mL/min) was bubbled through thereaction mixture for 5 min.28 The reaction mixture was stirred ina closed test tube at 80-110° C (bath temperature) for 1-2 h until complete consumption of starting material was observed as monitoredby TLC (eluentehexane), then cooled to room temperatureand diluted with SH2Cl2 (50 mL). The resulting solutionwas filteredand washed with brine (225 mL). Aq HCl (37percent) was added to the CH2Cl2 solution dropwise until pH 3-4. The formed precipitate was filtered, washed with SH2Cl2 (15 mL) and dried atroom temperature. NMR spectra of certain synthesized aryl hydrazine hydrochlorides showed that they contained 1-5 mol percent of the corresponding aniline hydrochlorides as impurities (see Supplementary data). Analytical samples of aryl hydrazine hydrochlorides were purified via precipitation from methanol solution by adding 2-3 volumes of diethyl ether.
Reference: [1] Chinese Journal of Chemistry, 2018, vol. 36, # 11, p. 1003 - 1006
[2] Tetrahedron, 2014, vol. 70, # 26, p. 4043 - 4048
  • 2
  • [ 98-16-8 ]
  • [ 3107-33-3 ]
Reference: [1] Journal of Chemical Research, 2015, vol. 39, # 10, p. 594 - 600
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