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[ CAS No. 618-61-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 618-61-1
Chemical Structure| 618-61-1
Chemical Structure| 618-61-1
Structure of 618-61-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 618-61-1 ]

CAS No. :618-61-1 MDL No. :MFCD00082655
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DZIJEXQVMORGQX-UHFFFAOYSA-N
M.W :152.15 Pubchem ID :3565037
Synonyms :

Calculated chemistry of [ 618-61-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.63
TPSA : 71.84 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : -0.6
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.45 mg/ml ; 0.00951 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.435 mg/ml ; 0.00286 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.79
Solubility : 2.47 mg/ml ; 0.0162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 618-61-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 618-61-1 ]

* 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 [ 618-61-1 ]
  • Downstream synthetic route of [ 618-61-1 ]

[ 618-61-1 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 618-61-1 ]
  • [ 52215-41-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1980, p. 829 - 831
[2] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2843 - 2852
  • 2
  • [ 618-61-1 ]
  • [ 29027-20-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1980, p. 829 - 831
[2] Chemische Berichte, 1887, vol. 20, p. 2419
  • 3
  • [ 618-61-1 ]
  • [ 16582-38-0 ]
Reference: [1] Chemische Berichte, 1887, vol. 20, p. 2419
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1980, p. 829 - 831
  • 4
  • [ 618-61-1 ]
  • [ 127818-58-0 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 36
[2] Chemische Berichte, 1882, vol. 15, p. 2992
[3] J. Gen. Chem. USSR (Engl. Transl.), 1960, vol. 30, p. 3374 - 3379[4] Zhurnal Obshchei Khimii, 1960, vol. 30, # 10, p. 3407 - 3412
  • 5
  • [ 618-85-9 ]
  • [ 618-61-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1883, vol. 217, p. 172
[2] Chemische Berichte, 1882, vol. 15, p. 2992
[3] Recueil des Travaux Chimiques des Pays-Bas, 1909, vol. 28, p. 111[4] Chem. Zentralbl., 1908, vol. 79, # II, p. 1826
[5] Journal of the Chemical Society, 1934, p. 901,907
[6] Journal of the Chemical Society, 1922, vol. 121, p. 531,532
[7] Journal of the Chemical Society, 1923, vol. 123, p. 2989[8] Journal of the Chemical Society, 1924, vol. 125, p. 1305
[9] Recueil des Travaux Chimiques des Pays-Bas, 1968, vol. 87, p. 1327 - 1338
[10] J. Gen. Chem. USSR (Engl. Transl.), 1960, vol. 30, p. 3374 - 3379[11] Zhurnal Obshchei Khimii, 1960, vol. 30, # 10, p. 3407 - 3412
[12] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1980, p. 829 - 831
  • 6
  • [ 6393-42-6 ]
  • [ 618-61-1 ]
Reference: [1] Journal of the Chemical Society, 1934, p. 901,907
[2] Justus Liebigs Annalen der Chemie, 1883, vol. 217, p. 172
[3] Chemische Berichte, 1882, vol. 15, p. 2992
[4] Recueil des Travaux Chimiques des Pays-Bas, 1968, vol. 87, p. 1327 - 1338
  • 7
  • [ 622-60-6 ]
  • [ 618-61-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1883, vol. 217, p. 172
  • 8
  • [ 614-71-1 ]
  • [ 618-61-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1883, vol. 217, p. 172
  • 9
  • [ 29507-41-3 ]
  • [ 618-61-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1883, vol. 217, p. 172
  • 10
  • [ 29506-83-0 ]
  • [ 618-61-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1883, vol. 217, p. 172
  • 11
  • [ 19578-70-2 ]
  • [ 618-61-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1883, vol. 217, p. 172
  • 12
  • [ 7477-94-3 ]
  • [ 618-61-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1883, vol. 217, p. 172
  • 13
  • [ 1208074-91-2 ]
  • [ 618-61-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1883, vol. 217, p. 172
  • 14
  • [ 60546-37-4 ]
  • [ 618-61-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1883, vol. 217, p. 172
  • 15
  • [ 618-61-1 ]
  • [ 76619-89-1 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1960, vol. 30, p. 3374 - 3379[2] Zhurnal Obshchei Khimii, 1960, vol. 30, # 10, p. 3407 - 3412
  • 16
  • [ 618-61-1 ]
  • [ 66584-31-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1980, p. 829 - 831
  • 17
  • [ 618-61-1 ]
  • [ 499-08-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2843 - 2852
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1980, p. 829 - 831
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