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[ CAS No. 18514-84-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 18514-84-6
Chemical Structure| 18514-84-6
Chemical Structure| 18514-84-6
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Product Details of [ 18514-84-6 ]

CAS No. :18514-84-6 MDL No. :MFCD08704234
Formula : C8H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 146.15 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 18514-84-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.36
TPSA : 45.75 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.45
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.7 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 6.34 mg/ml ; 0.0434 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.0895 mg/ml ; 0.000612 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 18514-84-6 ]

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 [ 18514-84-6 ]

* 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 [ 18514-84-6 ]
  • Downstream synthetic route of [ 18514-84-6 ]

[ 18514-84-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 18514-84-6 ]
  • [ 253-66-7 ]
Reference: [1] Journal of the Chemical Society, 1959, p. 2858,2861
  • 2
  • [ 551-93-9 ]
  • [ 18514-84-6 ]
YieldReaction ConditionsOperation in experiment
23%
Stage #1: With hydrogenchloride; sodium nitrite In water at 0 - 20℃;
Intermediate 1 : Preparation of 1.4-Dihvdro-4-cinnolinone: <n="30"/>A solution of sodium nitrite (4.0 g, 59 mmol) in water (10 ml) was added over 20 minutes to a stirred mixture of 2 -aminoacetophenone (5.0 g, 37.03 mmol) and concentrated hydrochloric acid (31 ml) cooled in an ice bath. The resulting mixture was stirred at the same temperature for 2h and then at room temperature overnight. The mixture was concentrated under reduced pressure. Work-up (AcOEt/brine) after neutralization of the residue with aqueous sodium acetate gave the title compound (1.25 g, 23percent). 1H-NMR (δ ppm, OMSO-d6, 300 MHz): 13.48 (br. s, IH); 8.01 (d, J = 8.1, IH); 7.82-7.73 (m, 2H); 7.57 (d, J = 8.1, IH); 7.41 (t, J = 7.8, IH).
Reference: [1] Heterocycles, 2008, vol. 75, # 1, p. 77 - 86
[2] Australian Journal of Chemistry, 1981, vol. 34, # 12, p. 2619 - 2627
[3] Patent: WO2009/53799, 2009, A1, . Location in patent: Page/Page column 28-29
[4] Journal of the Chemical Society, 1947, p. 917,920
  • 3
  • [ 109773-41-3 ]
  • [ 18514-84-6 ]
Reference: [1] Synthesis, 1987, # 3, p. 288 - 290
  • 4
  • [ 111054-05-8 ]
  • [ 18514-84-6 ]
Reference: [1] Synthesis, 1987, # 3, p. 288 - 290
  • 5
  • [ 111054-12-7 ]
  • [ 18514-84-6 ]
Reference: [1] Synthesis, 1987, # 3, p. 288 - 290
  • 6
  • [ 111054-09-2 ]
  • [ 18514-84-6 ]
Reference: [1] Synthesis, 1987, # 3, p. 288 - 290
  • 7
  • [ 134-20-3 ]
  • [ 18514-84-6 ]
Reference: [1] Synthesis, 1987, # 3, p. 288 - 290
  • 8
  • [ 16433-96-8 ]
  • [ 18514-84-6 ]
Reference: [1] Journal of the Chemical Society, 1945, p. 512,519
  • 9
  • [ 530-85-8 ]
  • [ 18514-84-6 ]
Reference: [1] Journal of the Chemical Society, 1945, p. 512,519
  • 10
  • [ 119-61-9 ]
  • [ 18514-85-7 ]
  • [ 18514-84-6 ]
Reference: [1] Journal of the Chemical Society, 1945, p. 512,519
  • 11
  • [ 408508-53-2 ]
  • [ 64-17-5 ]
  • [ 18514-84-6 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 358,359[2] Journal of the Chemical Society, 1950, p. 1110,1111
  • 12
  • [ 7647-01-0 ]
  • [ 408508-53-2 ]
  • [ 18514-84-6 ]
Reference: [1] Journal of the Chemical Society, 1950, p. 1104,1111
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