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[ CAS No. 14294-11-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 14294-11-2
Chemical Structure| 14294-11-2
Structure of 14294-11-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14294-11-2 ]

CAS No. :14294-11-2 MDL No. :MFCD00041227
Formula : C6H7N3S Boiling Point : -
Linear Structure Formula :- InChI Key :SLUHLANJIVXTRQ-UHFFFAOYSA-N
M.W : 153.20 Pubchem ID :1490491
Synonyms :

Calculated chemistry of [ 14294-11-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.04
TPSA : 83.03 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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 0.64
Log Po/w (WLOGP) : 0.55
Log Po/w (MLOGP) : -0.03
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 4.79 mg/ml ; 0.0313 mol/l
Class : Very soluble
Log S (Ali) : -1.96
Solubility : 1.68 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.85
Solubility : 2.15 mg/ml ; 0.014 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 14294-11-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14294-11-2 ]

* 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 [ 14294-11-2 ]
  • Downstream synthetic route of [ 14294-11-2 ]

[ 14294-11-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 4921-86-2 ]
  • [ 14294-11-2 ]
YieldReaction ConditionsOperation in experiment
1.2 g at 20℃; for 0.333333 h; Reflux A suspension of N-(pyridin-2-ylcarbamothioyl)benzamide (2.3 g, 8.95 mmol) in10percent aq. NaOH solution (10.4 mL, 26 mmol) was stirred at room temperature for 10 mm, and was then heated to reflux for an additional 10 mm. The mixture was cooled to 0 oC, diluted in water (100 mL) and extracted with EtOAc (3 x 150 mL). The combined organic extracts were dried over anhydrous Mg504, filtered and concentrated to afford the crude title compound(1.2 g). MS (ES) m/z (M+H).
Reference: [1] Synthesis, 1988, # 6, p. 456 - 459
[2] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 14, p. 3706 - 3712
[3] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 2, p. 634 - 639
[4] Journal of the Chemical Society, 1955, p. 803
[5] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, # 1.2, p. 177 - 182[6] Zhurnal Organicheskoi Khimii, 1991, vol. 27, # 1, p. 201 - 206
[7] Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1986, vol. 41, # 1, p. 101 - 104
[8] Journal of Medicinal Chemistry, 1997, vol. 40, # 12, p. 1901 - 1905
[9] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 16, p. 2641 - 2645
[10] European Journal of Medicinal Chemistry, 2003, vol. 38, # 3, p. 313 - 318
[11] Phosphorus, Sulfur and Silicon and the Related Elements, 2006, vol. 181, # 6, p. 1381 - 1389
[12] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 12, p. 3081 - 3085
[13] Heteroatom Chemistry, 2009, vol. 20, # 7, p. 418 - 424
[14] Patent: US7105508, 2006, B1, . Location in patent: Page/Page column 75
[15] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 21, p. 6385 - 6397
[16] MedChemComm, 2016, vol. 7, # 9, p. 1768 - 1774
[17] Patent: WO2018/89261, 2018, A2, . Location in patent: Paragraph 0893; 0896; 0897
  • 2
  • [ 13037-46-2 ]
  • [ 14294-11-2 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 119, p. 83 - 95
  • 3
  • [ 504-29-0 ]
  • [ 1147550-11-5 ]
  • [ 14294-11-2 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 2006, vol. 181, # 7, p. 1665 - 1673
[2] New Journal of Chemistry, 2018, vol. 42, # 15, p. 12649 - 12665
[3] European Journal of Medicinal Chemistry, 2004, vol. 39, # 10, p. 867 - 872
[4] European Journal of Medicinal Chemistry, 2008, vol. 43, # 4, p. 749 - 754
[5] European Journal of Medicinal Chemistry, 2009, vol. 44, # 3, p. 1100 - 1105
  • 4
  • [ 504-29-0 ]
  • [ 14294-11-2 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 803
[2] Journal of Medicinal Chemistry, 2011, vol. 54, # 4, p. 1010 - 1021
[3] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 21, p. 6385 - 6397
[4] European Journal of Medicinal Chemistry, 2016, vol. 119, p. 83 - 95
[5] MedChemComm, 2016, vol. 7, # 9, p. 1768 - 1774
[6] Patent: WO2018/89261, 2018, A2,
  • 5
  • [ 886-60-2 ]
  • [ 14294-11-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 4, p. 1010 - 1021
  • 6
  • [ 150-76-5 ]
  • [ 14294-11-2 ]
Reference: [1] Patent: EP2450024, 2012, A2,
  • 7
  • [ 504-29-0 ]
  • [ 103-72-0 ]
  • [ 14294-11-2 ]
Reference: [1] Patent: WO2016/131192, 2016, A1, . Location in patent: Page/Page column 15
  • 8
  • [ 52648-45-0 ]
  • [ 14294-11-2 ]
  • [ 82379-04-2 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1982, vol. 47, # 3, p. 877 - 883
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