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[ CAS No. 2826-91-7 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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3d Animation Molecule Structure of 2826-91-7
Chemical Structure| 2826-91-7
Chemical Structure| 2826-91-7
Structure of 2826-91-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2826-91-7 ]

CAS No. :2826-91-7 MDL No. :MFCD00453860
Formula : C11H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DTSVTKXSWKXFDC-VOTSOKGWSA-N
M.W : 202.21 Pubchem ID :753340
Synonyms :

Calculated chemistry of [ 2826-91-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.46
TPSA : 61.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 1.27
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.158 mg/ml ; 0.000782 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0456 mg/ml ; 0.000226 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.144 mg/ml ; 0.000713 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 2826-91-7 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P280-P370+P378 UN#:1325
Hazard Statements:H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2826-91-7 ]

* 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 [ 2826-91-7 ]
  • Downstream synthetic route of [ 2826-91-7 ]

[ 2826-91-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 2826-91-7 ]
  • [ 2731-06-8 ]
Reference: [1] ChemMedChem, 2012, vol. 7, # 7, p. 1286 - 1294
[2] Angewandte Chemie - International Edition, 2015, vol. 54, # 13, p. 4032 - 4035[3] Angew. Chem., 2015, vol. 127, # 13, p. 4104 - 4107,4
[4] Green Chemistry, 2017, vol. 19, # 13, p. 2952 - 2956
  • 2
  • [ 2826-91-7 ]
  • [ 2731-06-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 7, p. 1301 - 1305
[2] Helvetica Chimica Acta, 1990, vol. 73, p. 439 - 454
  • 3
  • [ 5416-80-8 ]
  • [ 75-52-5 ]
  • [ 2826-91-7 ]
Reference: [1] Synthetic Communications, 2009, vol. 39, # 3, p. 531 - 543
[2] European Journal of Medicinal Chemistry, 1989, vol. 24, # 1, p. 39 - 42
[3] Chemische Berichte, 1924, vol. 57, p. 1869
[4] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 7, p. 1301 - 1305
  • 4
  • [ 95-20-5 ]
  • [ 73430-27-0 ]
  • [ 2826-91-7 ]
Reference: [1] Archiv der Pharmazie, 1994, vol. 327, # 2, p. 105 - 114
[2] European Journal of Organic Chemistry, 2012, # 6, p. 1230 - 1236
  • 5
  • [ 95-20-5 ]
  • [ 82781-92-8 ]
  • [ 2826-91-7 ]
Reference: [1] Helvetica Chimica Acta, 1990, vol. 73, p. 439 - 454
  • 6
  • [ 91-55-4 ]
  • [ 2826-91-7 ]
Reference: [1] European Journal of Medicinal Chemistry, 1989, vol. 24, # 1, p. 39 - 42
  • 7
  • [ 95-20-5 ]
  • [ 2826-91-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 7, p. 1301 - 1305
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