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[ CAS No. 35287-42-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 35287-42-4
Chemical Structure| 35287-42-4
Chemical Structure| 35287-42-4
Structure of 35287-42-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 35287-42-4 ]

CAS No. :35287-42-4 MDL No. :MFCD11848689
Formula : C7H5Br2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HEDWEKIFJGXTDZ-UHFFFAOYSA-N
M.W : 294.93 Pubchem ID :21780864
Synonyms :

Calculated chemistry of [ 35287-42-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.8
TPSA : 45.82 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 3.23
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.0471 mg/ml ; 0.00016 mol/l
Class : Soluble
Log S (Ali) : -3.63
Solubility : 0.0697 mg/ml ; 0.000236 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0391 mg/ml ; 0.000132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.19

Safety of [ 35287-42-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501 UN#:3261
Hazard Statements:H302-H335-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 35287-42-4 ]

* 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 [ 35287-42-4 ]
  • Downstream synthetic route of [ 35287-42-4 ]

[ 35287-42-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1241894-37-0 ]
  • [ 35287-42-4 ]
YieldReaction ConditionsOperation in experiment
31% With carbon tetrabromide; triphenylphosphine In dichloromethane; acetonitrile at 0 - 20℃; for 16 h; To a stirred solution of (5-bromo-2-nitrophenyl) methanol (2.8 g, 12.06 mmol) in a mixture of DCM/MeCN (1:1, 100 mL) at 0 °C, CBr4 (5.2 g, 15.68 mmol) and PPh3 (4.1 g, 15.68 mmol) were added and the resulting mixture was stirred at RT for 16 h. The mixture was concentrated in vacuo and the residue was purified by flash column chromatography on silica gel (PE/EA = 50:1 to 10:1) to afford the desired product (1.1 g, 31percent yield).
Reference: [1] Patent: WO2018/68017, 2018, A1, . Location in patent: Page/Page column 154; 155; 156; 157
  • 2
  • [ 823-78-9 ]
  • [ 35287-42-4 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 26, p. 9308 - 9319
  • 3
  • [ 6950-43-2 ]
  • [ 35287-42-4 ]
Reference: [1] Patent: WO2018/68017, 2018, A1,
  • 4
  • [ 823-78-9 ]
  • [ 35287-42-4 ]
  • [ 142906-81-8 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1992, vol. 29, # 2, p. 335 - 341
  • 5
  • [ 52414-98-9 ]
  • [ 35287-42-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1972, vol. 9, p. 119 - 122
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