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[ CAS No. 7491-74-9 ] {[proInfo.proName]}

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Chemical Structure| 7491-74-9
Chemical Structure| 7491-74-9
Structure of 7491-74-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 7491-74-9 ]

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Product Details of [ 7491-74-9 ]

CAS No. :7491-74-9 MDL No. :MFCD00079246
Formula : C6H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GMZVRMREEHBGGF-UHFFFAOYSA-N
M.W : 142.16 Pubchem ID :4843
Synonyms :
UCB-6215

Calculated chemistry of [ 7491-74-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.76
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) : -8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.79
Log Po/w (XLOGP3) : -1.54
Log Po/w (WLOGP) : -1.29
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : -0.21
Consensus Log Po/w : -0.64

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.38
Solubility : 342.0 mg/ml ; 2.4 mol/l
Class : Highly soluble
Log S (Ali) : 0.72
Solubility : 738.0 mg/ml ; 5.19 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.18
Solubility : 93.1 mg/ml ; 0.655 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 7491-74-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7491-74-9 ]

* 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 [ 7491-74-9 ]
  • Downstream synthetic route of [ 7491-74-9 ]

[ 7491-74-9 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 57275-83-9 ]
  • [ 7491-74-9 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 4, p. 1060 - 1063
[2] Chemistry - A European Journal, 2017, vol. 23, # 32, p. 7761 - 7771
  • 2
  • [ 59776-88-4 ]
  • [ 7491-74-9 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 3, p. 1387 - 1393
[2] J. Gen. Chem. USSR (Engl. Transl.), 1988, vol. 58, # 5, p. 970 - 979[3] Zhurnal Obshchei Khimii, 1988, vol. 58, # 5, p. 1093 - 1102
  • 3
  • [ 3445-11-2 ]
  • [ 7491-74-9 ]
Reference: [1] Green Chemistry, 2013, vol. 15, # 7, p. 1956 - 1961
  • 4
  • [ 64026-51-3 ]
  • [ 7491-74-9 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 11, p. 2756 - 2764
  • 5
  • [ 142352-10-1 ]
  • [ 7491-74-9 ]
  • [ 68252-28-8 ]
  • [ 77191-37-8 ]
  • [ 105240-61-7 ]
Reference: [1] Helvetica Chimica Acta, 1992, vol. 75, # 3, p. 892 - 900
  • 6
  • [ 110104-61-5 ]
  • [ 7491-74-9 ]
Reference: [1] Helvetica Chimica Acta, 1992, vol. 75, # 3, p. 892 - 900
[2] Helvetica Chimica Acta, 1992, vol. 75, # 3, p. 892 - 900
[3] Helvetica Chimica Acta, 1992, vol. 75, # 3, p. 892 - 900
  • 7
  • [ 114012-62-3 ]
  • [ 7491-74-9 ]
Reference: [1] Helvetica Chimica Acta, 1992, vol. 75, # 3, p. 892 - 900
[2] Helvetica Chimica Acta, 1992, vol. 75, # 3, p. 892 - 900
  • 8
  • [ 113896-94-9 ]
  • [ 7491-74-9 ]
Reference: [1] Helvetica Chimica Acta, 1992, vol. 75, # 3, p. 892 - 900
  • 9
  • [ 61516-73-2 ]
  • [ 7491-74-9 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1988, vol. 58, # 5, p. 970 - 979[2] Zhurnal Obshchei Khimii, 1988, vol. 58, # 5, p. 1093 - 1102
  • 10
  • [ 120-20-7 ]
  • [ 92884-66-7 ]
  • [ 7491-74-9 ]
  • [ 61945-49-1 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1984, vol. 18, # 10, p. 692 - 697[2] Khimiko-Farmatsevticheskii Zhurnal, 1984, vol. 18, # 10, p. 1198 - 1203
[3] Pharmaceutical Chemistry Journal, 1984, vol. 18, # 10, p. 692 - 697[4] Khimiko-Farmatsevticheskii Zhurnal, 1984, vol. 18, # 10, p. 1198 - 1203
  • 11
  • [ 85614-54-6 ]
  • [ 7491-74-9 ]
  • [ 68252-28-8 ]
  • [ 105240-61-7 ]
Reference: [1] Helvetica Chimica Acta, 1992, vol. 75, # 3, p. 892 - 900
  • 12
  • [ 125670-65-7 ]
  • [ 7491-74-9 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 11, p. 2756 - 2764
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