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[ CAS No. 95-71-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 95-71-6
Chemical Structure| 95-71-6
Structure of 95-71-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 95-71-6 ]

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Product Details of [ 95-71-6 ]

CAS No. :95-71-6 MDL No. :MFCD00002345
Formula : C7H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CNHDIAIOKMXOLK-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :7253
Synonyms :

Calculated chemistry of [ 95-71-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.45
TPSA : 40.46 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 : Yes
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 2.62 mg/ml ; 0.0211 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 5.61 mg/ml ; 0.0452 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.59
Solubility : 3.19 mg/ml ; 0.0257 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 95-71-6 ]

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 [ 95-71-6 ]

* 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 [ 95-71-6 ]
  • Downstream synthetic route of [ 95-71-6 ]

[ 95-71-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 74993-52-5 ]
  • [ 2835-97-4 ]
  • [ 95-71-6 ]
  • [ 2835-98-5 ]
  • [ 452-86-8 ]
  • [ 488-17-5 ]
Reference: [1] Journal of the American Chemical Society, 1992, vol. 114, # 25, p. 9795 - 9806
  • 2
  • [ 94-74-6 ]
  • [ 1570-65-6 ]
  • [ 1570-64-5 ]
  • [ 95-71-6 ]
  • [ 608-25-3 ]
  • [ 108372-60-7 ]
  • [ 553-97-9 ]
  • [ 95-48-7 ]
  • [ 488-17-5 ]
  • [ 87-64-9 ]
Reference: [1] Journal of Photochemistry and Photobiology A: Chemistry, 2012, vol. 228, # 1, p. 8 - 14
  • 3
  • [ 74993-52-5 ]
  • [ 2835-97-4 ]
  • [ 95-71-6 ]
  • [ 2835-98-5 ]
  • [ 452-86-8 ]
  • [ 488-17-5 ]
Reference: [1] Journal of the American Chemical Society, 1992, vol. 114, # 25, p. 9795 - 9806
  • 4
  • [ 94-74-6 ]
  • [ 1570-65-6 ]
  • [ 1570-64-5 ]
  • [ 1216257-46-3 ]
  • [ 95-71-6 ]
  • [ 553-97-9 ]
  • [ 95-48-7 ]
Reference: [1] Russian Journal of Applied Chemistry, 2009, vol. 82, # 3, p. 396 - 401
  • 5
  • [ 94-74-6 ]
  • [ 1570-65-6 ]
  • [ 1570-64-5 ]
  • [ 95-71-6 ]
  • [ 608-25-3 ]
  • [ 108372-60-7 ]
  • [ 553-97-9 ]
  • [ 95-48-7 ]
  • [ 488-17-5 ]
  • [ 87-64-9 ]
Reference: [1] Journal of Photochemistry and Photobiology A: Chemistry, 2012, vol. 228, # 1, p. 8 - 14
  • 6
  • [ 95-71-6 ]
  • [ 4925-88-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 563 - 569
  • 7
  • [ 94-74-6 ]
  • [ 1570-65-6 ]
  • [ 1570-64-5 ]
  • [ 1216257-46-3 ]
  • [ 95-71-6 ]
  • [ 553-97-9 ]
  • [ 95-48-7 ]
Reference: [1] Russian Journal of Applied Chemistry, 2009, vol. 82, # 3, p. 396 - 401
  • 8
  • [ 94-74-6 ]
  • [ 1570-65-6 ]
  • [ 1570-64-5 ]
  • [ 95-71-6 ]
  • [ 608-25-3 ]
  • [ 108372-60-7 ]
  • [ 553-97-9 ]
  • [ 95-48-7 ]
  • [ 488-17-5 ]
  • [ 87-64-9 ]
Reference: [1] Journal of Photochemistry and Photobiology A: Chemistry, 2012, vol. 228, # 1, p. 8 - 14
  • 9
  • [ 95-71-6 ]
  • [ 100-39-0 ]
  • [ 100927-02-4 ]
  • [ 53325-49-8 ]
  • [ 91126-02-2 ]
Reference: [1] Patent: US2011/54173, 2011, A1, . Location in patent: Page/Page column 30-31
[2] Patent: WO2011/25505, 2011, A1, . Location in patent: Page/Page column 65
  • 10
  • [ 95-71-6 ]
  • [ 100927-02-4 ]
Reference: [1] Journal of the Chemical Society, 1959, p. 3350,3356
  • 11
  • [ 95-71-6 ]
  • [ 90064-48-5 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 10, p. 1201 - 1204
  • 12
  • [ 95-71-6 ]
  • [ 83883-26-5 ]
  • [ 125248-71-7 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 6, p. 691 - 694
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