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[ CAS No. 13808-64-5 ] {[proInfo.proName]}

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Chemical Structure| 13808-64-5
Chemical Structure| 13808-64-5
Structure of 13808-64-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13808-64-5 ]

CAS No. :13808-64-5 MDL No. :MFCD00005241
Formula : C4H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :IXQPRETWBGVNPJ-UHFFFAOYSA-N
M.W : 161.00 Pubchem ID :83741
Synonyms :

Calculated chemistry of [ 13808-64-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.25
TPSA : 28.68 ?2

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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.03 mg/ml ; 0.00643 mol/l
Class : Soluble
Log S (Ali) : -1.51
Solubility : 4.94 mg/ml ; 0.0307 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.46
Solubility : 0.554 mg/ml ; 0.00344 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 13808-64-5 ]

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

Application In Synthesis of [ 13808-64-5 ]

* 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.

  • Downstream synthetic route of [ 13808-64-5 ]

[ 13808-64-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 13808-64-5 ]
  • [ 84547-84-2 ]
YieldReaction ConditionsOperation in experiment
PREPARATIVE EXAMPLE 15; Step A; N-methyl-4-bromopyrazole-3-carboxylic acid was prepared according to known methods, see: Yu. A. M.; Andreeva, M. A.; Perevalov, V. P.; Stepanov, V. I. ; Dubrovskaya, V. A.; and Seraya, V. l. in Zh. Obs. Khim, (Journal of General Chemistry of the USSR) 1982,52, 2592 (and the references cited therein) the disclosure of whichis incorporated hereinby reference thereto.
  • 2
  • [ 558-42-9 ]
  • [ 13808-64-5 ]
  • 1-(4-bromo-3-methyl-1H-pyrazol-1-yl)-2-methylpropan-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
34.5% With caesium carbonate; In N,N-dimethyl-formamide; at 100℃; A mixture of 4-bromo-3-methyl-1H-pyrazole (2.00 g, 12.4 mmol) , 1-chloro-2-methylpropan-2-ol (2.5 mL, 24 mmol) and cesium carbonate (10.1 g, 31 mmol) in DMF (40 mL) was stirred at 100 overnight. The reaction mixture was concentrated in vacuo to remove DMF. The residue was diluted with water (30 mL) . The resulting mixture was extracted with DCM (40 mL × 3) . The combined organic layers were dried over anhydrous Na2SO4and concentrated in vacuo. The residue was purified by pre-HPLC to give a light yellow oily product (1 g, 34.5) .[1570]MS (ESI, pos. ion) m/z: 233.1 [M+1]+
  • 3
  • [ 78385-26-9 ]
  • [ 13808-64-5 ]
  • 4-bromo-3-methyl-1-((3-methyloxetan-3-yl)methyl)-1H-pyrazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
74.9% With caesium carbonate; In N,N-dimethyl-formamide; at 100℃; for 1.5h;Microwave irradiation; A solution of 4-bromo-3-methyl-1H-pyrazole la (350 mg, 2.19 mmol), <strong>[78385-26-9]3-(bromomethyl)-3-methyloxetane</strong> (400mg, 2.44 mmol) and Cs2CO3 (1.44 g, 4.44 mmol) in DMF (10 mL) was stirred at 100 C under MW for 1.5 h. After filtration,the filtrate was concentrated to give 4-bromo-3-methyl-1-((3-methyloxetan-3-yl) methyl)-1H-pyrazole 1b (400 mg, 74.9%)as a light yellow solid.
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