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[ CAS No. 79887-14-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 79887-14-2
Chemical Structure| 79887-14-2
Chemical Structure| 79887-14-2
Structure of 79887-14-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 79887-14-2 ]

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Product Details of [ 79887-14-2 ]

CAS No. :79887-14-2 MDL No. :MFCD00173880
Formula : C10H10O Boiling Point : -
Linear Structure Formula :- InChI Key :FRGNOZUOTHMJSC-UHFFFAOYSA-N
M.W : 146.19 Pubchem ID :2775124
Synonyms :

Calculated chemistry of [ 79887-14-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.68
TPSA : 9.23 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) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.267 mg/ml ; 0.00183 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.386 mg/ml ; 0.00264 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.15 mg/ml ; 0.00102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 79887-14-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 79887-14-2 ]

* 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 [ 79887-14-2 ]
  • Downstream synthetic route of [ 79887-14-2 ]

[ 79887-14-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 699-08-1 ]
  • [ 79887-14-2 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 21, p. 7471 - 7474
[2] Journal of Organic Chemistry, 1997, vol. 62, # 21, p. 7471 - 7474
[3] Journal of Materials Chemistry, 2012, vol. 22, # 17, p. 8394 - 8398
  • 2
  • [ 196599-71-0 ]
  • [ 79887-14-2 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 21, p. 7471 - 7474
  • 3
  • [ 499242-44-3 ]
  • [ 79887-14-2 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2004, vol. 411, p. 93/[1135]-102/[1144]
  • 4
  • [ 588-96-5 ]
  • [ 79887-14-2 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2004, vol. 411, p. 93/[1135]-102/[1144]
  • 5
  • [ 540-38-5 ]
  • [ 79887-14-2 ]
Reference: [1] Journal of Materials Chemistry, 2012, vol. 22, # 17, p. 8394 - 8398
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