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[ CAS No. 2510-03-4 ]

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Chemical Structure| 2510-03-4
Chemical Structure| 2510-03-4
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Product Details of [ 2510-03-4 ]

CAS No. :2510-03-4 MDL No. :MFCD00089254
Formula : C13H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZEJZIWLBVDFZEK-UHFFFAOYSA-N
M.W :194.23 g/mol Pubchem ID :3586445
Synonyms :

Calculated chemistry of [ 2510-03-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.23
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.11
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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 3.02
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.254 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.157 mg/ml ; 0.000808 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0377 mg/ml ; 0.000194 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 2510-03-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2510-03-4 ]

* 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 [ 2510-03-4 ]
  • Downstream synthetic route of [ 2510-03-4 ]

[ 2510-03-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 529-34-0 ]
  • [ 109-77-3 ]
  • [ 2510-03-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 4, p. 852 - 860
[2] European Journal of Organic Chemistry, 2006, # 16, p. 3767 - 3770
[3] Journal of Organic Chemistry, 2005, vol. 70, # 9, p. 3584 - 3591
[4] European Journal of Organic Chemistry, 2015, vol. 2015, # 19, p. 4119 - 4130
[5] Angewandte Chemie - International Edition, 2016, vol. 55, # 51, p. 15792 - 15796[6] Angew. Chem., 2016, vol. 128, # 51, p. 16024 - 16028,5
[7] Russian Chemical Bulletin, 2003, vol. 52, # 10, p. 2235 - 2240
[8] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2014, vol. 69, # 5, p. 509 - 518
[9] Organic Letters, 2013, vol. 15, # 20, p. 5298 - 5301
[10] Journal of the American Chemical Society, 1945, vol. 67, p. 1050
[11] Journal of Organic Chemistry, 1966, vol. 31, p. 2784 - 2789
[12] Phosphorus, Sulfur and Silicon and the Related Elements, 1993, vol. 82, # 1-4, p. 91 - 98
[13] Journal of Medicinal Chemistry, 2005, vol. 48, # 19, p. 6066 - 6083
[14] Organic and Biomolecular Chemistry, 2006, vol. 4, # 1, p. 63 - 70
[15] Tetrahedron Letters, 2008, vol. 49, # 37, p. 5389 - 5392
[16] Advanced Synthesis and Catalysis, 2008, vol. 350, # 11-12, p. 1781 - 1784
[17] Synthetic Communications, 2011, vol. 41, # 10, p. 1410 - 1420
[18] Journal of Organic Chemistry, 2013, vol. 78, # 14, p. 7154 - 7168
[19] European Journal of Medicinal Chemistry, 2014, vol. 85, p. 450 - 457
[20] Journal of Molecular Catalysis B: Enzymatic, 2014, vol. 109, p. 170 - 177
[21] Organic Letters, 2016, vol. 18, # 3, p. 428 - 431
  • 2
  • [ 1846-17-9 ]
  • [ 2510-03-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 14, p. 7154 - 7168
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