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[ CAS No. 90767-01-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 90767-01-4
Chemical Structure| 90767-01-4
Chemical Structure| 90767-01-4
Structure of 90767-01-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90767-01-4 ]

CAS No. :90767-01-4 MDL No. :MFCD23703106
Formula : C10H7BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HDIRDIWTOYQFJI-UHFFFAOYSA-N
M.W : 267.08 Pubchem ID :19027050
Synonyms :

Calculated chemistry of [ 90767-01-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.87
TPSA : 71.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.0182 mg/ml ; 0.0000682 mol/l
Class : Moderately soluble
Log S (Ali) : -4.75
Solubility : 0.00471 mg/ml ; 0.0000176 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.95
Solubility : 0.0301 mg/ml ; 0.000113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 90767-01-4 ]

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 [ 90767-01-4 ]

* 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 [ 90767-01-4 ]
  • Downstream synthetic route of [ 90767-01-4 ]

[ 90767-01-4 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 90767-01-4 ]
  • [ 74924-94-0 ]
Reference: [1] Journal of the Chemical Society, 1935, p. 1850,1852
[2] Journal of Organic Chemistry, 1961, vol. 26, p. 3214 - 3216
[3] Bulletin of the Chemical Society of Japan, 1975, vol. 48, p. 3347 - 3355
[4] Molecular Pharmacology, 2013, vol. 84, # 5, p. 726 - 735
  • 2
  • [ 7499-73-2 ]
  • [ 90767-01-4 ]
YieldReaction ConditionsOperation in experiment
93% With sulfuric acid In ethanol at 20℃; for 4 h; A solution of 1-(acethylamino)-4-bromo-2-nitronaphthalene (535 mg, 1.73 mmol) in 50 percent H2SO4 (10 ml) and EtOH (10 ml) was stirredat ambient temperature for 4hrs. The suspension was washed with diethyl ether. The product(93 percent, orange solid) was filtered and dried in vacuo. 1H – NMR (400 MHz, CDCl3) δ 8.47 (s,1H), 8.23 (d, J = 8.4 Hz, 1H), 7.99 (d, J = 8.4 Hz, 1H), 7.78 (dd, J = 8.2, 7.2 Hz, 1H), 7.65(dd, J = 8.1, 7.3 Hz, 1H), 7.37 (bs, 2H)
Reference: [1] Molecular Pharmacology, 2013, vol. 84, # 5, p. 726 - 735
[2] Justus Liebigs Annalen der Chemie, 1876, vol. 183, p. 250
[3] Journal of the Chemical Society, 1943, p. 321
[4] Justus Liebigs Annalen der Chemie, 1876, vol. 183, p. 250
[5] Journal of the Chemical Society, 1892, vol. 61, p. 769
[6] Chem. News J. Ind. Sci., 1892, vol. 65, p. 59[7] Chemische Berichte, 25 Ref. <1892>,750,
[8] Journal of the Chemical Society, 1885, vol. 47, p. 523[9] Journal of the Chemical Society, 1895, vol. 67, p. 912
[10] Journal of Organic Chemistry, 1961, vol. 26, p. 3214 - 3216
  • 3
  • [ 91394-66-0 ]
  • [ 90767-01-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1876, vol. 183, p. 250
[2] Journal of Organic Chemistry, 1961, vol. 26, p. 3214 - 3216
[3] Molecular Pharmacology, 2013, vol. 84, # 5, p. 726 - 735
  • 4
  • [ 2298-07-9 ]
  • [ 90767-01-4 ]
Reference: [1] Journal of the Chemical Society, 1910, vol. 97, p. 1716
[2] Molecular Pharmacology, 2013, vol. 84, # 5, p. 726 - 735
  • 5
  • [ 871901-44-9 ]
  • [ 90767-01-4 ]
Reference: [1] Journal of the Chemical Society, 1910, vol. 97, p. 1716
  • 6
  • [ 607-23-8 ]
  • [ 90767-01-4 ]
Reference: [1] Journal of the Chemical Society, 1935, p. 1850,1852
[2] Journal of the Chemical Society, 1935, p. 1596
[3] Journal of the Chemical Society, 1935, p. 1850,1852
[4] Journal of the Chemical Society, 1935, p. 1596
[5] Journal of the Chemical Society, 1935, p. 1850,1852
[6] Journal of the Chemical Society, 1935, p. 1596
  • 7
  • [ 2437-30-1 ]
  • [ 90767-01-4 ]
Reference: [1] Journal of the Chemical Society, 1892, vol. 61, p. 769
  • 8
  • [ 15309-82-7 ]
  • [ 90767-01-4 ]
Reference: [1] Journal of the Chemical Society, 1910, vol. 97, p. 1716
  • 9
  • [ 500699-70-7 ]
  • [ 90767-01-4 ]
Reference: [1] Journal of the Chemical Society, 1910, vol. 97, p. 1716
  • 10
  • [ 64-17-5 ]
  • [ 7499-73-2 ]
  • [ 7664-41-7 ]
  • [ 90767-01-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1876, vol. 183, p. 250
  • 11
  • [ 67-66-3 ]
  • [ 607-23-8 ]
  • [ 7726-95-6 ]
  • [ 90767-01-4 ]
Reference: [1] Journal of the Chemical Society, 1935, p. 1596
  • 12
  • [ 607-23-8 ]
  • [ 7726-95-6 ]
  • [ 64-19-7 ]
  • [ 90767-01-4 ]
Reference: [1] Journal of the Chemical Society, 1935, p. 1596
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