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[ CAS No. 936-49-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 936-49-2
Chemical Structure| 936-49-2
Chemical Structure| 936-49-2
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Product Details of [ 936-49-2 ]

CAS No. :936-49-2 MDL No. :MFCD00005180
Formula : C9H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :BKCCAYLNRIRKDJ-UHFFFAOYSA-N
M.W : 146.19 Pubchem ID :13639
Synonyms :
Chemical Name :2-Phenyl-4,5-dihydro-1H-imidazole

Calculated chemistry of [ 936-49-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.64
TPSA : 24.39 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 0.27
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 3.36 mg/ml ; 0.023 mol/l
Class : Very soluble
Log S (Ali) : -0.98
Solubility : 15.4 mg/ml ; 0.106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.075 mg/ml ; 0.000513 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 936-49-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P305+P351+P338 UN#:3077
Hazard Statements:H302-H315-H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 936-49-2 ]

* 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 [ 936-49-2 ]
  • Downstream synthetic route of [ 936-49-2 ]

[ 936-49-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 936-49-2 ]
  • [ 67-66-3 ]
  • [ 7431-45-0 ]
  • [ 670-96-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 2
  • [ 936-49-2 ]
  • [ 4152-09-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1977, p. 2036 - 2066
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