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[ CAS No. 84-67-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 84-67-3
Chemical Structure| 84-67-3
Structure of 84-67-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 84-67-3 ]

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Product Details of [ 84-67-3 ]

CAS No. :84-67-3 MDL No. :MFCD02269175
Formula : C14H16N2 Boiling Point : -
Linear Structure Formula :- InChI Key :QYIMZXITLDTULQ-UHFFFAOYSA-N
M.W : 212.29 Pubchem ID :66537
Synonyms :

Calculated chemistry of [ 84-67-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.62
TPSA : 52.04 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 2.95
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0695 mg/ml ; 0.000327 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.045 mg/ml ; 0.000212 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.98
Solubility : 0.00223 mg/ml ; 0.0000105 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 84-67-3 ]

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

Application In Synthesis of [ 84-67-3 ]

* 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.

  • Downstream synthetic route of [ 84-67-3 ]

[ 84-67-3 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 99-08-1 ]
  • [ 84-67-3 ]
  • 2
  • [ 59517-20-3 ]
  • [ 84-67-3 ]
  • 3
  • [ 84-67-3 ]
  • [ 151-50-8 ]
  • [ 117490-51-4 ]
  • 5
  • [ 84-67-3 ]
  • [ 19482-15-6 ]
  • 6
  • [ 84-67-3 ]
  • [ 108-24-7 ]
  • [ 96000-61-2 ]
YieldReaction ConditionsOperation in experiment
97% at 20℃; for 24h; 5.00 g (23.55 mmol) of <strong>[84-67-3]4,4'-diamino-2,2'-dimethylbiphenyl</strong> (1) was ground into a powder, and then vigorously stirred in 337 mL of acetic anhydride, and reacted at room temperature for 24 hours. . After the reaction, the mixture was directly filtered, and the precipitate was collected and washed with water to neutral. After drying, 6.79 g of white solid (yield: 97percent).That is, 4,4'-diethylamino-2,2'-dimethylbiphenyl (2).
  • 7
  • [ 84-67-3 ]
  • [ 141-97-9 ]
  • <i>N</i>,<i>N</i>'-(2,2'-dimethyl-biphenyl-4,4'-diyl)-bis-acetoacetamide [ No CAS ]
  • 8
  • [ 84-67-3 ]
  • [ 100-52-7 ]
  • [ 96968-76-2 ]
  • 9
  • [ 84-67-3 ]
  • [ 90-02-8 ]
  • [ 23072-76-6 ]
  • 10
  • [ 84-67-3 ]
  • [ 64-19-7 ]
  • [ 96000-61-2 ]
  • 13
  • [ 84-67-3 ]
  • [ 121-90-4 ]
  • [ 104294-86-2 ]
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Technical Information

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