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[ CAS No. 774608-89-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 774608-89-8
Chemical Structure| 774608-89-8
Chemical Structure| 774608-89-8
Structure of 774608-89-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 774608-89-8 ]

CAS No. :774608-89-8 MDL No. :MFCD11040185
Formula : C5H6BrN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IKUFDPUSUXPOAC-UHFFFAOYSA-N
M.W : 220.02 Pubchem ID :52987615
Synonyms :

Calculated chemistry of [ 774608-89-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.17
TPSA : 67.87 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 1.04 mg/ml ; 0.00473 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.559 mg/ml ; 0.00254 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.2
Solubility : 1.38 mg/ml ; 0.00625 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 774608-89-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 774608-89-8 ]

* 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.

  • Downstream synthetic route of [ 774608-89-8 ]

[ 774608-89-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 774608-89-8 ]
  • [ 18107-18-1 ]
  • [ 918445-28-0 ]
  • [ 918445-29-1 ]
  • [ 918445-27-9 ]
YieldReaction ConditionsOperation in experiment
In methanol; diethyl ether; at 0 - 20℃; Ethyl 5-bromo-2H-1 ,2,4-triazole-3-carboxylate (Hechung Huaxue, 2004, 12(2), 191-193, Chem. Abs. 141 :350095) (3.11 g, 14 mmol) was dissolved in methanol (50 ml) and cooled to 0 0C. Trimethylsilyl diazomethane (-14 ml of a 2 M solution in ether) was added until a pale yellow colour persisted and the reaction was warmed to room temperature and quenched by the addition of excess acetic acid. It was then evaporated and the residue was partitioned between ethyl acetate and saturated sodium bicarbonate. The organic extract was dried, filtered and evaporated to yield a residue which was purified and separated into its three isomers by silica chromatography using ethyl acetate / petrol. Isomer A (least polar) (1.2 g, 5.1 mmol). 1H NMR (DMSO) delta 4.36 (2 H, q, J = 7 Hz), 4.10 (3 H, s), 1.32 (3 H, t, J=V Hz)Isomer B (medium polarity) (0.47 g, 2.0 mmol). 1H NMR (DMSO) 64.31 (2 H, q, J = 7 Hz), 3.92 (3 H, s), 1.29 (3 H, t, J = 7 Hz) Isomer C (most polar) (0.37 g, 1.6 mmol). 1H NMR (DMSO) 54.38 (2 H, q, J = 7 Hz), 3.82 (3 H, s), 1.33 (3 H, t, J = 7 Hz) Combined yield 62 %.
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