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Chemistry
Organic Building Blocks
Aryls
benzyl
3-(Difluoromethoxy)benzonitrile
Chemistry
Organic Building Blocks
Aryls
Fluorinated Building Blocks Ethers Nitriles Difluoromethyls Benzene Compounds
benzyl
fluorobenzene benzonitrile

[ CAS No. 97582-88-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 97582-88-2
Chemical Structure| 97582-88-2
Structure of 97582-88-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 97582-88-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 97582-88-2 ]

SDS Specification
Alternatived Products of [ 97582-88-2 ]

Product Details of [ 97582-88-2 ]

CAS No. :97582-88-2 MDL No. :MFCD00236225
Formula : C8H5F2NO Boiling Point : -
Linear Structure Formula :- InChI Key :JCBOPIBHZFBHQW-UHFFFAOYSA-N
M.W : 169.13 Pubchem ID :2736988
Synonyms :

Calculated chemistry of [ 97582-88-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.75
TPSA : 33.02 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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.443 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (Ali) : -2.64
Solubility : 0.386 mg/ml ; 0.00228 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.254 mg/ml ; 0.0015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 97582-88-2 ]

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 [ 97582-88-2 ]

* 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 [ 97582-88-2 ]
  • Downstream synthetic route of [ 97582-88-2 ]

[ 97582-88-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 97603-92-4 ]
  • [ 97582-88-2 ]
Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1230 - 1241
  • 2
  • [ 873-62-1 ]
  • [ 97582-88-2 ]
Reference： [1] Patent: US5731477, 1998, A,
[2] Patent: US5731477, 1998, A,
  • 3
  • [ 873-62-1 ]
  • [ 97582-88-2 ]
Reference： [1] Chemistry - A European Journal, 2016, vol. 22, # 6, p. 2075 - 2084
  • 4
  • [ 530-62-1 ]
  • [ 97582-88-2 ]
Reference： [1] Patent: US4579848, 1986, A,
  • 5
  • [ 620-24-6 ]
  • [ 97582-88-2 ]
Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1230 - 1241
  • 6
  • [ 85684-61-3 ]
  • [ 97582-88-2 ]
Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1230 - 1241
  • 7
  • [ 125903-81-3 ]
  • [ 97582-88-2 ]
Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1230 - 1241
  • 8
  • [ 100-83-4 ]
  • [ 97582-88-2 ]
Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1230 - 1241

Tags: 97582-88-2 synthesis path| 97582-88-2 SDS| 97582-88-2 COA| 97582-88-2 purity| 97582-88-2 application| 97582-88-2 NMR| 97582-88-2 COA| 97582-88-2 structure

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Organic Building Blocks
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Chemistry
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Nitriles
benzonitrile
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Organic Building Blocks
Aryls
Chemistry
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Ethers
Chemistry
Organic Building Blocks
Difluoromethyls
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