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[ CAS No. 14331-54-5 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 14331-54-5
Chemical Structure| 14331-54-5
Chemical Structure| 14331-54-5
Structure of 14331-54-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14331-54-5 ]

CAS No. :14331-54-5 MDL No. :MFCD01646156
Formula : C6H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :PMCOWOCKUQWYRL-UHFFFAOYSA-N
M.W : 108.14 Pubchem ID :139742
Synonyms :

Calculated chemistry of [ 14331-54-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.96
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.27
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 2.18 mg/ml ; 0.0202 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 8.01 mg/ml ; 0.0741 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.471 mg/ml ; 0.00436 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 14331-54-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14331-54-5 ]

* 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 [ 14331-54-5 ]
  • Downstream synthetic route of [ 14331-54-5 ]

[ 14331-54-5 ] Synthesis Path-Upstream   1~36

  • 1
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 2
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  • [ 5053-43-0 ]
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 3
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 4
  • [ 46118-95-0 ]
  • [ 544-97-8 ]
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Reference: [1] Journal of the American Chemical Society, 1999, vol. 121, # 40, p. 9449 - 9450
  • 5
  • [ 74356-36-8 ]
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YieldReaction ConditionsOperation in experiment
49% at 160℃; for 4 h; Neat (no solvent) Reference Example 78
2,4-dimethylpyrimidine
2,4-Dimethyl-5-pyrimidinecarboxylic acid was heated at 160°C for 4 hrs.
The reaction mixture was distilled under atmospheric pressure to give the title compound (17 g, yield 49percent).
boiling point 152-153°C.
1H-NMR(CDCl3)δ: 2.50 (3H, s), 2.70 (3H, s), 6.98 (1H, d, J= 5.1Hz), 8.49 (1H, d, J= 5.1Hz).
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 2, p. 295 - 305
[2] Patent: EP1402900, 2004, A1,
[3] Patent: EP1364949, 2003, A1, . Location in patent: Page/Page column 100
  • 6
  • [ 75-05-8 ]
  • [ 74-86-2 ]
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Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 3982
  • 7
  • [ 4187-87-5 ]
  • [ 124-42-5 ]
  • [ 14331-54-5 ]
Reference: [1] Synlett, 2003, # 10, p. 1443 - 1446
  • 8
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  • [ 694-81-5 ]
YieldReaction ConditionsOperation in experiment
17% for 0.0833333 h; Irradiation General procedure: Irradiation procedure. The dimethylpyrazine or dimethylpyrimidine was placed in a Pyrex tube, attached to the vacuum line, and subjected to three freeze-thaw cycles. The remaining material was then allowed to vaporize into a quartz reaction flask (3 L) that had been evacuated overnight. The resulting pressure in the reaction flask ranged from 1.0 to 1.5 Torr. The flask was irradiated for 5 min. in a Rayonet reaction equipped with either 2, 4,6, 8, or 10 low-pressure 2537 Å Hg lamps.
Reference: [1] Arkivoc, 2017, vol. 2017, # 5, p. 216 - 228
  • 9
  • [ 5910-89-4 ]
  • [ 14331-54-5 ]
  • [ 694-81-5 ]
YieldReaction ConditionsOperation in experiment
5.7% for 0.0833333 h; Irradiation General procedure: Irradiation procedure. The dimethylpyrazine or dimethylpyrimidine was placed in a Pyrex tube, attached to the vacuum line, and subjected to three freeze-thaw cycles. The remaining material was then allowed to vaporize into a quartz reaction flask (3 L) that had been evacuated overnight. The resulting pressure in the reaction flask ranged from 1.0 to 1.5 Torr. The flask was irradiated for 5 min. in a Rayonet reaction equipped with either 2, 4,6, 8, or 10 low-pressure 2537 Å Hg lamps.
Reference: [1] Arkivoc, 2017, vol. 2017, # 5, p. 216 - 228
  • 10
  • [ 5053-43-0 ]
  • [ 14331-54-5 ]
  • [ 22114-27-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 11
  • [ 13036-57-2 ]
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Reference: [1] Acta Chemica Scandinavica, 1997, vol. 51, # 3, p. 302 - 306
  • 12
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 13
  • [ 5053-43-0 ]
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  • [ 22114-27-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 14
  • [ 4472-45-1 ]
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Reference: [1] Chemische Berichte, 1902, vol. 35, p. 1577
[2] Yakugaku Zasshi, 1950, vol. 70, p. 137[3] Chem.Abstr., 1950, p. 5886
  • 15
  • [ 2226-86-0 ]
  • [ 14331-54-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 2, p. 295 - 305
  • 16
  • [ 5744-65-0 ]
  • [ 124-42-5 ]
  • [ 14331-54-5 ]
Reference: [1] DRP/DRBP Org.Chem.,
  • 17
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  • [ 123-32-0 ]
  • [ 54198-89-9 ]
  • [ 4472-45-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 18
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 19
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 20
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 21
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 22
  • [ 289-95-2 ]
  • [ 64-19-7 ]
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 23
  • [ 289-95-2 ]
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 24
  • [ 14331-54-5 ]
  • [ 1632-74-2 ]
  • [ 694-81-5 ]
  • [ 108-50-9 ]
YieldReaction ConditionsOperation in experiment
5.7% for 0.0833333 h; Irradiation General procedure: Irradiation procedure. The dimethylpyrazine or dimethylpyrimidine was placed in a Pyrex tube, attached to the vacuum line, and subjected to three freeze-thaw cycles. The remaining material was then allowed to vaporize into a quartz reaction flask (3 L) that had been evacuated overnight. The resulting pressure in the reaction flask ranged from 1.0 to 1.5 Torr. The flask was irradiated for 5 min. in a Rayonet reaction equipped with either 2, 4,6, 8, or 10 low-pressure 2537 Å Hg lamps.
Reference: [1] Arkivoc, 2017, vol. 2017, # 5, p. 216 - 228
  • 25
  • [ 3438-46-8 ]
  • [ 75-91-2 ]
  • [ 14331-54-5 ]
  • [ 1558-17-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 26
  • [ 5053-43-0 ]
  • [ 75-91-2 ]
  • [ 14331-54-5 ]
  • [ 1558-17-4 ]
  • [ 22114-27-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 27
  • [ 289-95-2 ]
  • [ 75-91-2 ]
  • [ 3438-46-8 ]
  • [ 5053-43-0 ]
  • [ 14331-54-5 ]
  • [ 1558-17-4 ]
  • [ 22114-27-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 28
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  • [ 64-19-7 ]
  • [ 3438-46-8 ]
  • [ 5053-43-0 ]
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 29
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 2, p. 293 - 296
  • 30
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Reference: [1] Patent: US2003/229079, 2003, A1, . Location in patent: Page 40-41
  • 31
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  • [ 67-66-3 ]
  • [ 14331-54-5 ]
  • [ 4994-86-9 ]
  • [ 693-98-1 ]
  • [ 75712-73-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 32
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 33
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 34
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 35
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 36
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
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