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[ CAS No. 1352717-91-9 ] {[proInfo.proName]}

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Chemical Structure| 1352717-91-9
Chemical Structure| 1352717-91-9
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Product Details of [ 1352717-91-9 ]

CAS No. :1352717-91-9 MDL No. :MFCD27996279
Formula : C9H6BrFN2O Boiling Point : -
Linear Structure Formula :- InChI Key :JAUJGOMEEXESRV-UHFFFAOYSA-N
M.W : 257.06 Pubchem ID :135742242
Synonyms :

Calculated chemistry of [ 1352717-91-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.99
TPSA : 45.75 Ų

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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 3.59
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.328 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 2.3 mg/ml ; 0.00896 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.76
Solubility : 0.00449 mg/ml ; 0.0000175 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.89

Safety of [ 1352717-91-9 ]

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 [ 1352717-91-9 ]

* 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.

  • Upstream synthesis route of [ 1352717-91-9 ]
  • Downstream synthetic route of [ 1352717-91-9 ]

[ 1352717-91-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1352717-90-8 ]
  • [ 1352717-91-9 ]
YieldReaction ConditionsOperation in experiment
73.7% With ammonia In water at 100℃; for 1.5 h; A suspension of 8-bromo-6-fluoro-2-methyl-4H-benzo[d][1,3]oxazin-4-one (12, 466 mg, 1.81 mmol) in concd aqueous NH3 (28percent v/v, 8 ml) was stirred at reflux (100 °C) for 1.5 h. The reaction mixture was concentrated. The resulting precipitate was collected by filtration, washed with water (20 ml) and dried to a constant weight to afford 8-bromo-6-fluoro-2-methylquinazolin-4(3H)-one (14, 342 mg, 73.7percent) as a pale white solid, which was used without further purification: (tR=2.40 min, purity=100percent), ESI+m/z, no ion detected; 1H NMR (DMSO-d6), δ (ppm) 2.39 (s, 3H), 7.80 (dd, J=3.0 Hz, JH-F=8.2 Hz, 1H), 8.13 (dd, J=2.7 Hz, JH-F=8.2 Hz, 1H), 12.54 (br s, 1H); 13C NMR (DMSO-d6) δ (ppm) 21.6, 110.7 (d, JC-F=23.0 Hz), 122.9 (d, JC-F=9.7 Hz), 123.0 (d, JC-F=8.8 Hz), 126.5 (d, JC-F=26.6 Hz), 143.9 (d, JC-F=2.7 Hz), 155.3 (d, JC-F=1.8 Hz), 159.0 (d, JC-F=247.7 Hz), 161.1 (d, JC-F=3.5 Hz); HRMS m/z (ESI+) calculated for C9H7N2BrF: 256.97203; found: 256.97205.
Reference: [1] Tetrahedron, 2012, vol. 68, # 2, p. 534 - 543
  • 2
  • [ 259269-84-6 ]
  • [ 1352717-91-9 ]
Reference: [1] Tetrahedron, 2012, vol. 68, # 2, p. 534 - 543
  • 3
  • [ 446-08-2 ]
  • [ 1352717-91-9 ]
Reference: [1] Tetrahedron, 2012, vol. 68, # 2, p. 534 - 543
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