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[ CAS No. 73006-78-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 73006-78-7
Chemical Structure| 73006-78-7
Chemical Structure| 73006-78-7
Structure of 73006-78-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73006-78-7 ]

CAS No. :73006-78-7 MDL No. :MFCD23713168
Formula : C12H10ClN Boiling Point : -
Linear Structure Formula :- InChI Key :HTPGFCKKCPBMTH-UHFFFAOYSA-N
M.W : 203.67 Pubchem ID :239637
Synonyms :

Calculated chemistry of [ 73006-78-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.29
TPSA : 26.02 Ų

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 : No
Log Kp (skin permeation) : -4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 3.79
Log Po/w (WLOGP) : 3.6
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 3.44
Consensus Log Po/w : 3.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.06
Solubility : 0.0178 mg/ml ; 0.0000874 mol/l
Class : Moderately soluble
Log S (Ali) : -4.03
Solubility : 0.019 mg/ml ; 0.0000932 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.18
Solubility : 0.00135 mg/ml ; 0.00000665 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.56

Safety of [ 73006-78-7 ]

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

Application In Synthesis of [ 73006-78-7 ]

* 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 [ 73006-78-7 ]
  • Downstream synthetic route of [ 73006-78-7 ]

[ 73006-78-7 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 873-38-1 ]
  • [ 98-80-6 ]
  • [ 73006-78-7 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 23, p. 14588 - 14599
[2] Patent: WO2006/37982, 2006, A2, . Location in patent: Page/Page column 23
[3] Journal of the American Chemical Society, 2011, vol. 133, # 15, p. 5996 - 6005
[4] Advanced Synthesis and Catalysis, 2012, vol. 354, # 13, p. 2473 - 2483,11
[5] Advanced Synthesis and Catalysis, 2012, vol. 354, # 13, p. 2473 - 2483
[6] Organic Letters, 2015, vol. 17, # 6, p. 1597 - 1600
[7] Organic Letters, 2017, vol. 19, # 15, p. 4134 - 4137
[8] Angewandte Chemie - International Edition, 2012, vol. 51, # 45, p. 11363 - 11366[9] Angew. Chem., 2012, vol. 124, # 45, p. 11525 - 11528,4
[10] Organic Letters, 2013, vol. 15, # 7, p. 1468 - 1471
[11] Organic Letters, 2013, vol. 15, # 15, p. 3990 - 3993
[12] Advanced Synthesis and Catalysis, 2016, vol. 358, # 22, p. 3642 - 3648
[13] Angewandte Chemie - International Edition, 2013, vol. 52, # 41, p. 10792 - 10795[14] Angew. Chem., 2013, vol. 125, # 41, p. 10992 - 10995,4
[15] Organic Letters, 2014, vol. 16, # 4, p. 1260 - 1263
[16] Organic Letters, 2014, vol. 16, # 9, p. 2546 - 2549
[17] Organic Letters, 2015, vol. 17, # 5, p. 1232 - 1235
[18] Chemical Communications, 2016, vol. 52, # 8, p. 1598 - 1601
[19] Journal of Organic Chemistry, 2016, vol. 81, # 15, p. 6672 - 6676
[20] European Journal of Organic Chemistry, 2016, vol. 2016, # 34, p. 5611 - 5615
[21] Chemical Communications, 2017, vol. 53, # 11, p. 1908 - 1911
[22] European Journal of Organic Chemistry, 2017, vol. 2017, # 22, p. 3145 - 3151
[23] European Journal of Organic Chemistry, 2017, vol. 2017, # 39, p. 5892 - 5895
[24] Green Chemistry, 2018, vol. 20, # 6, p. 1362 - 1366
[25] Journal of Organic Chemistry, 2018, vol. 83, # 7, p. 3840 - 3856
  • 2
  • [ 63069-48-7 ]
  • [ 98-80-6 ]
  • [ 73006-78-7 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 6, p. 1768 - 1771
[2] Chemical Communications, 2017, vol. 53, # 33, p. 4585 - 4588
[3] Journal of Organic Chemistry, 2018, vol. 83, # 10, p. 5698 - 5706
  • 3
  • [ 17763-67-6 ]
  • [ 106-47-8 ]
  • [ 73006-78-7 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 23, p. 5964 - 5967
  • 4
  • [ 106-47-8 ]
  • [ 100-63-0 ]
  • [ 73006-78-7 ]
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 33, p. 4549 - 4552
[2] Organic and Biomolecular Chemistry, 2014, vol. 12, # 35, p. 6922 - 6926
  • 5
  • [ 1459-21-8 ]
  • [ 88284-48-4 ]
  • [ 73006-78-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 4, p. 1006 - 1009
  • 6
  • [ 6828-35-9 ]
  • [ 98-80-6 ]
  • [ 73006-78-7 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 12, p. 2958 - 2961
[2] Organic Letters, 2016, vol. 18, # 20, p. 5192 - 5195
  • 7
  • [ 106-47-8 ]
  • [ 98-80-6 ]
  • [ 73006-78-7 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 11, p. 2892 - 2895
  • 8
  • [ 823-86-9 ]
  • [ 71-43-2 ]
  • [ 10569-67-2 ]
  • [ 63344-48-9 ]
  • [ 92-67-1 ]
  • [ 73006-78-7 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 3, p. 645 - 653
[2] Journal of the American Chemical Society, 1981, vol. 103, # 3, p. 645 - 653
  • 9
  • [ 107940-74-9 ]
  • [ 71-43-2 ]
  • [ 1205-71-6 ]
  • [ 73006-78-7 ]
Reference: [1] Heterocycles, 1997, vol. 46, # 1, p. 225 - 233
  • 10
  • [ 106-47-8 ]
  • [ 73006-78-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 4, p. 1006 - 1009
  • 11
  • [ 5472-25-3 ]
  • [ 73006-78-7 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 524,526
  • 12
  • [ 7404-97-9 ]
  • [ 73006-78-7 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 524,526
  • 13
  • [ 86-00-0 ]
  • [ 73006-78-7 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 94
[2] Justus Liebigs Annalen der Chemie, 1881, vol. 209, p. 351
  • 14
  • [ 7148-08-5 ]
  • [ 73006-78-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1931, vol. 50, p. 753,779
[2] Bulletin de la Societe Chimique de France, 1935, vol. <5>2, p. 273,278
  • 15
  • [ 2113-47-5 ]
  • [ 73006-78-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1931, vol. 50, p. 753,779
  • 16
  • [ 2113-47-5 ]
  • [ 42935-10-4 ]
  • [ 73006-78-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1935, vol. <5>2, p. 273,278
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