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[ CAS No. 1875-48-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1875-48-5
Chemical Structure| 1875-48-5
Chemical Structure| 1875-48-5
Structure of 1875-48-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1875-48-5 ]

CAS No. :1875-48-5 MDL No. :MFCD00005895
Formula : C8H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KSILMCDYDAKOJD-UHFFFAOYSA-N
M.W : 162.15 Pubchem ID :74645
Synonyms :

Calculated chemistry of [ 1875-48-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.62
TPSA : 63.4 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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.96
Log Po/w (XLOGP3) : 0.56
Log Po/w (WLOGP) : -0.22
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.22
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.57
Solubility : 4.38 mg/ml ; 0.027 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 5.57 mg/ml ; 0.0344 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 3.29 mg/ml ; 0.0203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 1875-48-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P261-P272-P264-P280-P284-P302+P352-P342+P311-P337+P313-P305+P351+P338-P362+P364-P304+P340-P333+P313 UN#:N/A
Hazard Statements:H315-H319-H317-H305 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1875-48-5 ]

* 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 [ 1875-48-5 ]
  • Downstream synthetic route of [ 1875-48-5 ]

[ 1875-48-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1875-48-5 ]
  • [ 4752-10-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1925, vol. <4> 37, p. 889
[2] Journal of the Chemical Society, 1937, p. 16,25
[3] Journal of the Chemical Society, 1937, p. 16,25
[4] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 16, p. 541
  • 2
  • [ 1875-48-5 ]
  • [ 81-83-4 ]
Reference: [1] Gazzetta Chimica Italiana, 1911, vol. 41 II, p. 769
[2] Gazzetta Chimica Italiana, 1911, vol. 41 II, p. 769
  • 3
  • [ 1875-48-5 ]
  • [ 136918-14-4 ]
  • [ 5896-17-3 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 2012, vol. 47, # 11, p. 1353 - 1366[2] Khim. Geterotsikl. Soedin., 2011, vol. 47, # 11, p. 1632 - 1648,17
  • 4
  • [ 1875-48-5 ]
  • [ 87950-15-0 ]
  • [ 136918-14-4 ]
  • [ 1370658-42-6 ]
  • [ 5896-17-3 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 2012, vol. 47, # 11, p. 1353 - 1366[2] Khim. Geterotsikl. Soedin., 2011, vol. 47, # 11, p. 1632 - 1648,17
  • 5
  • [ 14396-90-8 ]
  • [ 1875-48-5 ]
  • [ 88211-50-1 ]
Reference: [1] Chemistry - A European Journal, 2010, vol. 16, # 41, p. 12303 - 12306
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