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[ CAS No. 1006-19-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1006-19-5
Chemical Structure| 1006-19-5
Chemical Structure| 1006-19-5
Structure of 1006-19-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1006-19-5 ]

CAS No. :1006-19-5 MDL No. :MFCD15526779
Formula : C8H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ONNIFDMRZCMQQM-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :350589
Synonyms :

Calculated chemistry of [ 1006-19-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.82
TPSA : 37.79 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 0.986 mg/ml ; 0.00666 mol/l
Class : Soluble
Log S (Ali) : -1.68
Solubility : 3.07 mg/ml ; 0.0207 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.648 mg/ml ; 0.00438 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 1006-19-5 ]

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 [ 1006-19-5 ]

* 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 [ 1006-19-5 ]
  • Downstream synthetic route of [ 1006-19-5 ]

[ 1006-19-5 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 94268-46-9 ]
  • [ 1006-19-5 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1985, # 12, p. 3933 - 3959
  • 2
  • [ 1660-24-8 ]
  • [ 1006-19-5 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 8, p. 450 - 452
  • 3
  • [ 121568-13-6 ]
  • [ 60-34-4 ]
  • [ 1006-19-5 ]
  • [ 121568-23-8 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 257 - 264
[2] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 257 - 264
  • 4
  • [ 393-52-2 ]
  • [ 1006-19-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 257 - 264
  • 5
  • [ 445-29-4 ]
  • [ 1006-19-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 257 - 264
  • 6
  • [ 859084-55-2 ]
  • [ 1006-19-5 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1927, vol. <2> 116, p. 196
  • 7
  • [ 618-40-6 ]
  • [ 57-13-6 ]
  • [ 1006-19-5 ]
Reference: [1] Monatshefte fuer Chemie, 1908, vol. 29, p. 915[2] Chemische Berichte, 1908, vol. 41, p. 1866
  • 8
  • [ 79680-58-3 ]
  • [ 1006-19-5 ]
Reference: [1] Liebigs Annalen der Chemie, 1981, # 8, p. 1361 - 1366
  • 9
  • [ 103886-39-1 ]
  • [ 1006-19-5 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1985, # 12, p. 3933 - 3959
  • 10
  • [ 618-40-6 ]
  • [ 1006-19-5 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 18, p. 9890 - 9897
  • 11
  • [ 64922-85-6 ]
  • [ 1006-19-5 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 18, p. 9890 - 9897
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