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[ CAS No. 82104-74-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 82104-74-3
Chemical Structure| 82104-74-3
Chemical Structure| 82104-74-3
Structure of 82104-74-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 82104-74-3 ]

CAS No. :82104-74-3 MDL No. :MFCD01072882
Formula : C9H5NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XEEGWTLAFIZLSF-UHFFFAOYSA-N
M.W : 159.14 Pubchem ID :821218
Synonyms :

Calculated chemistry of [ 82104-74-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.48
TPSA : 50.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.52
Solubility : 4.76 mg/ml ; 0.0299 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 11.5 mg/ml ; 0.072 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.355 mg/ml ; 0.00223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 82104-74-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 82104-74-3 ]

* 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 [ 82104-74-3 ]
  • Downstream synthetic route of [ 82104-74-3 ]

[ 82104-74-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1446757-51-2 ]
  • [ 89877-62-3 ]
  • [ 82104-74-3 ]
Reference: [1] Tetrahedron, 2014, vol. 70, # 13, p. 2286 - 2293
  • 2
  • [ 82104-74-3 ]
  • [ 23405-32-5 ]
Reference: [1] Journal of the Chemical Society, 1931, p. 867,869
[2] Chemistry - A European Journal, 2014, vol. 20, # 37, p. 11664 - 11668
  • 3
  • [ 82104-74-3 ]
  • [ 7439-95-4 ]
  • [ 460-00-4 ]
  • [ 64169-67-1 ]
YieldReaction ConditionsOperation in experiment
86%
Stage #2: at -6 - -2℃;
A solution of 4-fluorophenyl magnesium bromide prepared from 153.33g 4-fluoro bromobenzene (0.876 moles), 25.33g magnesium turnings (1.055 moles) and 0.05g iodine in dry 300ml tetrahydrofuran, is added to a suspension of 100g 5-cyanophthalide (0.628 moles) in 1000ml methylene dichloride at-6 to-2 C and worked up according to the method of Example 1, resulting in a thick semi-solid. This is triturated with 500ml of isopropyl alcohol (IPA) and cooled to0-5 C to provide 5-cyano-1- (4-fluorophenyl)-1, 3-dihydroisobenzofuran (2b) as a solid. This solid is filtered and washed with cold 50ml of IPA. Yield: 130-140g HPLC purity: 99.32percent
Reference: [1] Patent: WO2004/20425, 2004, A1, . Location in patent: Page 11
[2] Patent: WO2004/20425, 2004, A1, . Location in patent: Page 13-14
  • 4
  • [ 82104-74-3 ]
  • [ 64169-67-1 ]
Reference: [1] Patent: WO2004/20425, 2004, A1, . Location in patent: Page 12
[2] Patent: WO2004/20425, 2004, A1, . Location in patent: Page 12
[3] Patent: WO2004/20425, 2004, A1, . Location in patent: Page 12
[4] Patent: WO2004/20425, 2004, A1, . Location in patent: Page 12
[5] Patent: WO2004/20425, 2004, A1, . Location in patent: Page 12
  • 5
  • [ 19070-16-7 ]
  • [ 82104-74-3 ]
  • [ 352-13-6 ]
  • [ 103146-26-5 ]
Reference: [1] Patent: US2010/87664, 2010, A1, . Location in patent: Page/Page column 4
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