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[ CAS No. 32703-80-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 32703-80-3
Chemical Structure| 32703-80-3
Chemical Structure| 32703-80-3
Structure of 32703-80-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 32703-80-3 ]

CAS No. :32703-80-3 MDL No. :MFCD00060112
Formula : C12H12N2 Boiling Point : -
Linear Structure Formula :C(CH3)3C6H3(CN)2 InChI Key :LOTMIRVNJTVTSU-UHFFFAOYSA-N
M.W : 184.24 Pubchem ID :122931
Synonyms :

Calculated chemistry of [ 32703-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.14
TPSA : 47.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.133 mg/ml ; 0.000721 mol/l
Class : Soluble
Log S (Ali) : -3.69
Solubility : 0.0372 mg/ml ; 0.000202 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0306 mg/ml ; 0.000166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 32703-80-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 32703-80-3 ]

* 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.

  • Upstream synthesis route of [ 32703-80-3 ]
  • Downstream synthetic route of [ 32703-80-3 ]

[ 32703-80-3 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 6683-75-6 ]
  • [ 32703-80-3 ]
YieldReaction ConditionsOperation in experiment
97.8% at 100℃; In a three-necked flask equipped with a reflux tube, 292 g (1.0 mol) of p-tert-butyl o-dibromobenzene was added.Potassium ferricyanide 329 g (1.0 mol), DBU 1460 mL, silver carbonate 16.8 g (0.1 mol) and copper acetylacetonate 52.4 g (0.2 mol),The reaction was heated to 100° C. After the reaction was over, insoluble material was filtered off and the DBU was recovered under reduced pressure. The residue was poured into water and filtered to obtain 180 g of p-tert-butylphthalonitrile, with a yield of 97.8percent and a purity of 99.0percent.
Reference: [1] Patent: CN107903190, 2018, A, . Location in patent: Paragraph 0012-0017
  • 2
  • [ 38442-51-2 ]
  • [ 91-15-6 ]
  • [ 32703-80-3 ]
  • [ 36360-48-2 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 38, p. 8795 - 8801
[2] Journal of the American Chemical Society, 1997, vol. 119, # 38, p. 8795 - 8801
  • 3
  • [ 6683-75-6 ]
  • [ 32703-80-3 ]
YieldReaction ConditionsOperation in experiment
51.6% at 100℃; In a three-necked flask equipped with a reflux tube, 292 g (1.0 mol) of p-tert-butyl o-dibromobenzene, 90 g (1.0 mol) of cuprous cyanide, 16.8 g (0.1 mol) of silver carbonate, and 52.4 g of copper acetylacetonate (0.2percent) were added. 1460 mL of mol) and DBU were heated to 100 °C. After the reaction, the insoluble material was filtered off and the DBU was recovered under reduced pressure. The residue was poured into water and filtered to give 95 g of p-tert-butylphthalonitrile. The yield was 51.6percent.
Reference: [1] Patent: CN107903190, 2018, A, . Location in patent: Paragraph 0019
  • 4
  • [ 557-21-1 ]
  • [ 6683-75-6 ]
  • [ 32703-80-3 ]
Reference: [1] Synlett, 2008, # 15, p. 2287 - 2290
  • 5
  • [ 52319-96-7 ]
  • [ 32703-80-3 ]
Reference: [1] Chemische Berichte, 1982, vol. 115, # 8, p. 2836 - 2853
  • 6
  • [ 558-17-8 ]
  • [ 91-15-6 ]
  • [ 32703-80-3 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 26, p. 9956 - 9959
  • 7
  • [ 507-19-7 ]
  • [ 91-15-6 ]
  • [ 32703-80-3 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 26, p. 9956 - 9959
  • 8
  • [ 6683-75-6 ]
  • [ 544-92-3 ]
  • [ 32703-80-3 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1988, p. 1583 - 1590
  • 9
  • [ 109-65-9 ]
  • [ 507-19-7 ]
  • [ 91-15-6 ]
  • [ 68527-72-0 ]
  • [ 32703-80-3 ]
  • [ 57775-05-0 ]
Reference: [1] Russian Journal of Organic Chemistry, 1998, vol. 34, # 11, p. 1632 - 1639
  • 10
  • [ 542-69-8 ]
  • [ 558-17-8 ]
  • [ 91-15-6 ]
  • [ 68527-72-0 ]
  • [ 32703-80-3 ]
  • [ 57775-05-0 ]
Reference: [1] Russian Journal of Organic Chemistry, 1998, vol. 34, # 11, p. 1632 - 1639
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