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[ CAS No. 170850-45-0 ] {[proInfo.proName]}

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Chemical Structure| 170850-45-0
Chemical Structure| 170850-45-0
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Product Details of [ 170850-45-0 ]

CAS No. :170850-45-0 MDL No. :MFCD05864839
Formula : C12H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :XFOKQYJVMKHJPW-UHFFFAOYSA-N
M.W : 184.24 Pubchem ID :23005226
Synonyms :

Calculated chemistry of [ 170850-45-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.04
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.213 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.411 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.57
Solubility : 0.00496 mg/ml ; 0.0000269 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 170850-45-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 170850-45-0 ]

* 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 [ 170850-45-0 ]
  • Downstream synthetic route of [ 170850-45-0 ]

[ 170850-45-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 131941-26-9 ]
  • [ 170850-45-0 ]
YieldReaction ConditionsOperation in experiment
99% With nickel In ethanol; ethyl acetate at 65℃; General procedure: 4.3.1 4'-Methyl-4-aminobiphenyl (4a) Compound 3a (2.54 mmol, 541 mg) was dissolved in an EtOH/EtOAc 1:1 mixture (50 mL) and reduced by hydrogenation catalysed by Raney Nickel in an H-Cube at 65 °C at a flow rate of 0.8 mL/min, using full hydrogen mode. The solution obtained was concentrated under reduced pressure to give 480 mg of a yellow solid, which was purified by chromatography on silica gel, hexane/CH2Cl2 1:1, to give 440 mg of the pure expected product as an off-white solid (95percent yield).
Reference: [1] Tetrahedron, 2012, vol. 68, # 45, p. 9272 - 9277
  • 2
  • [ 13534-97-9 ]
  • [ 5720-05-8 ]
  • [ 170850-45-0 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 23, p. 8436 - 8439
[2] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 15, p. 3057 - 3061
  • 3
  • [ 106-38-7 ]
  • [ 170850-45-0 ]
Reference: [1] Journal of the American Chemical Society, 2018,
  • 4
  • [ 5350-93-6 ]
  • [ 5720-05-8 ]
  • [ 170850-45-0 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 24, p. 15420 - 15432
  • 5
  • [ 4487-59-6 ]
  • [ 170850-45-0 ]
Reference: [1] Tetrahedron, 2012, vol. 68, # 45, p. 9272 - 9277
  • 6
  • [ 5720-05-8 ]
  • [ 170850-45-0 ]
Reference: [1] Tetrahedron, 2012, vol. 68, # 45, p. 9272 - 9277
  • 7
  • [ 2127-09-5 ]
  • [ 170850-45-0 ]
Reference: [1] Journal of the American Chemical Society, 2018,
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