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[ CAS No. 98-22-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 98-22-6
Chemical Structure| 98-22-6
Chemical Structure| 98-22-6
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Product Details of [ 98-22-6 ]

CAS No. :98-22-6 MDL No. :MFCD00152389
Formula : C10H12Br2O Boiling Point : -
Linear Structure Formula :- InChI Key :RZYQECXFRLRRJY-UHFFFAOYSA-N
M.W : 308.01 Pubchem ID :252518
Synonyms :

Calculated chemistry of [ 98-22-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.13
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 4.62
Log Po/w (WLOGP) : 4.21
Log Po/w (MLOGP) : 4.14
Log Po/w (SILICOS-IT) : 3.86
Consensus Log Po/w : 3.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.94
Solubility : 0.00357 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble
Log S (Ali) : -4.77
Solubility : 0.00523 mg/ml ; 0.000017 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.72
Solubility : 0.00584 mg/ml ; 0.000019 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 98-22-6 ]

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

Application In Synthesis of [ 98-22-6 ]

* 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.

  • Upstream synthesis route of [ 98-22-6 ]
  • Downstream synthetic route of [ 98-22-6 ]

[ 98-22-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 98-54-4 ]
  • [ 98-22-6 ]
  • [ 2198-66-5 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: With toluene-4-sulfonic acid In methanol for 0.166667 h;
Stage #2: With N-Bromosuccinimide In methanol for 0.416667 h;
General procedure: A solution of the starting material (~10 mmol) and pTsOH (10 mol percent) in MeOH (1.0 mL per mmol starting material) was stirred for 10 min, then a solution of NBS (100 mol percent; recrystallized from H2O) in MeOH (0.1 M) was added dropwise over 20 min from a foiled reaction flask. The reaction mixture was stirred for a further 5 min and then concentrated in vacuo. The resultant residue was purified using column chromatography (CH2Cl2, or 1percent MeOH in CH2Cl2). 3.3. Characterization of Products2-Bromo-4-methylphenol (10) [23]: 10.1 mmol; 1.73 g (92percent);
Reference: [1] Molecules, 2016, vol. 21, # 1,
[2] Tetrahedron, 2009, vol. 65, # 22, p. 4429 - 4439
  • 2
  • [ 98-54-4 ]
  • [ 98-22-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 10, p. 3373 - 3375
[2] Tetrahedron, 2009, vol. 65, # 22, p. 4429 - 4439
[3] Patent: US4172960, 1979, A,
[4] Tetrahedron Letters, 1995, vol. 36, # 6, p. 919 - 922
[5] Journal of Organic Chemistry, 1996, vol. 61, # 24, p. 8414 - 8418
[6] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 10, p. 3557 - 3567
[7] Chemistry Letters, 1987, p. 627 - 630
[8] Dalton Transactions, 2015, vol. 44, # 29, p. 13315 - 13324
[9] American Chemical Journal, 1895, vol. 17, p. 114
[10] American Chemical Journal, 1895, vol. 17, p. 114
[11] Patent: US2221807, 1934, ,
[12] Tetrahedron, 1987, vol. 43, # 5, p. 835 - 844
[13] Journal of the American Chemical Society, 1980, vol. 102, # 2, p. 762 - 770
[14] Patent: US4172960, 1979, A,
[15] Chem.Abstr., 1977, vol. 86, # 29436,
  • 3
  • [ 90-15-3 ]
  • [ 110387-88-7 ]
  • [ 98-22-6 ]
  • [ 115-11-7 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 5, p. 835 - 844
  • 4
  • [ 7726-95-6 ]
  • [ 98-22-6 ]
Reference: [1] Journal of the Chemical Society, 1903, vol. 83, p. 330
  • 5
  • [ 98-54-4 ]
  • [ 98-22-6 ]
  • [ 2198-66-5 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: With toluene-4-sulfonic acid In methanol for 0.166667 h;
Stage #2: With N-Bromosuccinimide In methanol for 0.416667 h;
General procedure: A solution of the starting material (~10 mmol) and pTsOH (10 mol percent) in MeOH (1.0 mL per mmol starting material) was stirred for 10 min, then a solution of NBS (100 mol percent; recrystallized from H2O) in MeOH (0.1 M) was added dropwise over 20 min from a foiled reaction flask. The reaction mixture was stirred for a further 5 min and then concentrated in vacuo. The resultant residue was purified using column chromatography (CH2Cl2, or 1percent MeOH in CH2Cl2). 3.3. Characterization of Products2-Bromo-4-methylphenol (10) [23]: 10.1 mmol; 1.73 g (92percent);
Reference: [1] Molecules, 2016, vol. 21, # 1,
[2] Tetrahedron, 2009, vol. 65, # 22, p. 4429 - 4439
  • 6
  • [ 98-22-6 ]
  • [ 1123172-38-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2018, vol. 66, # 12, p. 1153 - 1164
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