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[ CAS No. 194851-16-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 194851-16-6
Chemical Structure| 194851-16-6
Structure of 194851-16-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 194851-16-6 ]

CAS No. :194851-16-6 MDL No. :MFCD07838323
Formula : C8H5BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :FUGKKMYSCAYXJJ-UHFFFAOYSA-N
M.W : 225.04 Pubchem ID :135555612
Synonyms :

Calculated chemistry of [ 194851-16-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.06
TPSA : 45.75 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.381 mg/ml ; 0.00169 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 2.11 mg/ml ; 0.0094 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.0181 mg/ml ; 0.0000804 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 194851-16-6 ]

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 [ 194851-16-6 ]

* 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 [ 194851-16-6 ]

[ 194851-16-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 112253-70-0 ]
  • [ 122-51-0 ]
  • [ 194851-16-6 ]
YieldReaction ConditionsOperation in experiment
71% With trifluoroacetic acid; In ISOPROPYLAMIDE; at 160℃; for 0.5h;Microwave radiation; To a solution of <strong>[112253-70-0]2-amino-4-bromo-benzamide</strong> (1 equiv) in DMA (0.14 M) were added triethyl orthoformate (10 equiv) and trifluoroacetic acid (1 equiv). The reaction vessel was sealed and exposed to microwave radiation (160 0C, medium absorption setting) for 30 minutes. The reaction mixture was concentrated in vacuo and the residue was filtered through a silica pad with 10 % methanol in ethyl acetate yielding the required product as a pale yellow solid. <n="121"/>7-Bromo-3H-quinazolin-4-one: (71 % yield, 100 % purity) m/z (LC-MS, ESP): 268 [M+H]+ R/T = 2.94 min
  • 2
  • [ 112253-70-0 ]
  • [ 109-94-4 ]
  • [ 194851-16-6 ]
YieldReaction ConditionsOperation in experiment
84% With sodium methylate; In ethanol; for 1.5h;Heating / reflux; 2) 4-Bromoanthranilic amide (40 g, 186 mmol) obtained in 1) was dissolved in ethanol (400 mL). Thereto was added sodium methoxide (54.2 g, 93 mmol) with stirring under ice-cooling and then ethyl formate (60.1 mL, 744 mmol) was added dropwise. The mixture was heated under reflux for 1.5 hrs. The reaction mixture was allowed to cool to room temperature and water (500 mL) was added and then acetic acid (40 mL) was added. The mixture was concentrated under reduced pressure and water (200 mL) was added. The precipitate was collected by filtration and dried to give 7-bromo-3H-quinazolin-4-one (35 g, 156 mmol, 84%). 7-bromo-3H-quinazolin-4-one [0153] 1H NMR (DMSO-d6) delta ppm: 7.68 (dd, J=1.7, 8.5 Hz, 1H), 7.88 (d, J=1.7 Hz, 1H), 8.03 (d, J=8.5 Hz, 1H), 8.14 (s, 1H).
  • 3
  • [ 77287-34-4 ]
  • [ 158580-57-5 ]
  • [ 194851-16-6 ]
  • 4
  • [ 67-56-1 ]
  • [ 112253-70-0 ]
  • [ 194851-16-6 ]
YieldReaction ConditionsOperation in experiment
80% With [Cp*Ir(2,2'-bpyO)(H2O)]; caesium carbonate; at 130℃; for 2h;Microwave irradiation; Inert atmosphere; 2-Amino-4-bromobenzamide (107 mg, 0.5 mmol), [Cp * Ir (2,2'-bpyO) (H2O)](5.4 mg, 0.005 mmol, 1 mol%),Cesium carbonate (49 mg, 0.15 mmol, 0.3 equiv.) And methanol (0.5 ml) were sequentially added to a dried 5 mL microwave reaction tube.The tube was nitrogen protected and placed in a single mode pressure microwave synthesizer (Discover CEM, USA). After the reaction mixture was reacted at 130 C for 2 hours, it was cooled to room temperature. Rotary evaporation to remove the solvent,Pure target compound was then obtained by column chromatography (developing solvent: petroleum ether / ethyl acetate), yield: 80%
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