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[ CAS No. 85-40-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 85-40-5
Chemical Structure| 85-40-5
Chemical Structure| 85-40-5
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Product Details of [ 85-40-5 ]

CAS No. :85-40-5 MDL No. :MFCD00042782
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CIFFBTOJCKSRJY-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :6808
Synonyms :

Calculated chemistry of [ 85-40-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.98
TPSA : 46.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 0.19
Log Po/w (WLOGP) : -0.16
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.9
Solubility : 19.2 mg/ml ; 0.127 mol/l
Class : Very soluble
Log S (Ali) : -0.72
Solubility : 28.9 mg/ml ; 0.191 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.98
Solubility : 15.8 mg/ml ; 0.105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.74

Safety of [ 85-40-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 85-40-5 ]

* 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 [ 85-40-5 ]
  • Downstream synthetic route of [ 85-40-5 ]

[ 85-40-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 85-40-5 ]
  • [ 148404-28-8 ]
Reference: [1] Patent: WO2013/138210, 2013, A1,
[2] Patent: WO2015/94803, 2015, A1,
[3] Patent: WO2015/148868, 2015, A1,
[4] Patent: CN105367555, 2016, A,
[5] Patent: WO2017/44434, 2017, A1,
[6] Patent: CN106478607, 2017, A,
[7] Patent: EP3401315, 2018, A1,
  • 2
  • [ 85-40-5 ]
  • [ 203663-25-6 ]
Reference: [1] Patent: WO2013/138210, 2013, A1,
[2] Patent: EP3401315, 2018, A1,
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