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[ CAS No. 3034-57-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3034-57-9
Chemical Structure| 3034-57-9
Structure of 3034-57-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3034-57-9 ]

CAS No. :3034-57-9 MDL No. :MFCD09260911
Formula : C4H5BrN2S Boiling Point : -
Linear Structure Formula :- InChI Key :XZYIDZIGJVUTKE-UHFFFAOYSA-N
M.W : 193.06 Pubchem ID :12954373
Synonyms :

Calculated chemistry of [ 3034-57-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
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 : 39.18
TPSA : 67.15 ?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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.322 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.165 mg/ml ; 0.000855 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.28 mg/ml ; 0.00664 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 3034-57-9 ]

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

Application In Synthesis of [ 3034-57-9 ]

* 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.

  • Downstream synthetic route of [ 3034-57-9 ]

[ 3034-57-9 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 1603-91-4 ]
  • [ 3034-57-9 ]
YieldReaction ConditionsOperation in experiment
76% With bromine; sodium hydrogencarbonate; In chloroform; water; Step 1: Synthesis of 2-amino-5-bromo-4-methylthiazole A solution of bromine in chloroform, consisting of 66.7 ml (1.30 mol) of Br2 in 1000 ml of CHCl3, is added dropwise to a solution of 120 g (1.05 mol) of 2-amino-4-methylthiazole in 2300 ml of CHCl3, with stirring. A precipitate appears during the addition. Stirring is maintained for 48 h. The reaction medium is then filtered and the hydrobromide is washed with methylene chloride and then with pentane. The hydrobromide is dissolved in 2000 ml of water and then rendered basic by the addition of 850 ml of a 10percent aqueous solution of sodium bicarbonate. This solution is then extracted with methylene chloride. The organic phase is dried over sodium sulfate. A crystalline residue is obtained after removal of the solvent under vacuum. Brown crystals: m=155 g (crude yield: 76percent) M.p.KB =112°-113° C. 1 H NMR (delta ppm, DMSO) 2.05 (s, 3H, CH3); 7.15 (s, 2H, NH2).
With bromine; In aq. sulfuric acid; i) 5-Bromo-4-methyl-thiazol-2-ylamine 4-Methyl-thiazol-2-ylamine (4.00 g, 35.0 mmol) was dissolved in 17.5 mL of 20percent aq. sulfuric acid, cooled to 0° C., and treated drop wise with Br2 (1.97 mL, 1.1 eq.). After 10 Min. at 0° C. and 60 Min. at RT, the reaction mixture was carefully poured onto crashed ice/Na2CO3, twofold extracted with AcOEt, washed with water, dried over sodium sulfate, and evaporated to dryness. Thereby, 5.20 g of the title compound was isolated as light brown solid, sufficiently pure to be used for the next step. MS (ISP): 193.1, 195.1 [M+H]+.
  • 2
  • [ 3034-57-9 ]
  • [ 107-03-9 ]
  • <i>N</i>-(4-methyl-5-propylmercapto-thiazol-2-yl)-acetamide [ No CAS ]
  • 3
  • [ 3034-57-9 ]
  • [ 109-79-5 ]
  • <i>N</i>-(5-butylmercapto-4-methyl-thiazol-2-yl)-acetamide [ No CAS ]
  • 5
  • [ 3034-57-9 ]
  • [ 13113-79-6 ]
  • 4-methyl-5-(4-nitro-phenylsulfanyl)-thiazol-2-ylamine [ No CAS ]
  • 6
  • [ 3034-57-9 ]
  • [ 98-88-4 ]
  • <i>N</i>-(5-bromo-4-methyl-thiazol-2-yl)-benzamide [ No CAS ]
  • 7
  • [ 3034-57-9 ]
  • [ 17356-08-0 ]
  • [ 103391-99-7 ]
  • 9
  • [ 3034-57-9 ]
  • [ 106-54-7 ]
  • [ 54406-10-9 ]
  • 11
  • [ 3034-57-9 ]
  • [ 121-60-8 ]
  • [ 103647-79-6 ]
  • 14
  • [ 17356-08-0 ]
  • [ 598-31-2 ]
  • [ 3034-57-9 ]
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