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[ CAS No. 112-31-2 ]

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3d Animation Molecule Structure of 112-31-2
Chemical Structure| 112-31-2
Chemical Structure| 112-31-2
Structure of 112-31-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112-31-2 ]

CAS No. :112-31-2 MDL No. :MFCD00007031
Formula : C10H20O Boiling Point : -
Linear Structure Formula :- InChI Key :KSMVZQYAVGTKIV-UHFFFAOYSA-N
M.W :156.27 g/mol Pubchem ID :8175
Synonyms :

Calculated chemistry of [ 112-31-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 8
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.38
TPSA : 17.07 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) : -4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 3.8
Log Po/w (WLOGP) : 3.33
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 3.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.33 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0219 mg/ml ; 0.00014 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0567 mg/ml ; 0.000363 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.62

Safety of [ 112-31-2 ]

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 [ 112-31-2 ]

* 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 [ 112-31-2 ]
  • Downstream synthetic route of [ 112-31-2 ]

[ 112-31-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 112-31-2 ]
  • [ 5333-42-6 ]
Reference: [1] Chemische Berichte, vol. 67, p. 1701
[2] Chemische Berichte, vol. 67, p. 1701
[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1937, vol. 204, p. 1656[4] Annales de Chimie (Cachan, France), 1938, vol. <11> 10, p. 281,369
  • 2
  • [ 112-31-2 ]
  • [ 100-51-6 ]
  • [ 5333-42-6 ]
  • [ 107613-29-6 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1937, vol. 204, p. 1656[2] Annales de Chimie (Cachan, France), 1938, vol. <11> 10, p. 281,369
  • 3
  • [ 112-31-2 ]
  • [ 239088-22-3 ]
Reference: [1] Patent: WO2011/5959, 2011, A1,
[2] Patent: WO2011/5959, 2011, A1,
[3] Patent: WO2011/5959, 2011, A1,
[4] Patent: WO2011/5959, 2011, A1,
[5] Patent: CN106631902, 2017, A,
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