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[ CAS No. 119-91-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 119-91-5
Chemical Structure| 119-91-5
Structure of 119-91-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 119-91-5 ]

CAS No. :119-91-5 MDL No. :MFCD00006740
Formula : C18H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :WPTCSQBWLUUYDV-UHFFFAOYSA-N
M.W : 256.30 Pubchem ID :8412
Synonyms :

Calculated chemistry of [ 119-91-5 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.48
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.01
Log Po/w (XLOGP3) : 4.31
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 3.16
Log Po/w (SILICOS-IT) : 4.49
Consensus Log Po/w : 3.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.82
Solubility : 0.00389 mg/ml ; 0.0000152 mol/l
Class : Moderately soluble
Log S (Ali) : -4.57
Solubility : 0.00698 mg/ml ; 0.0000272 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.52
Solubility : 0.00000767 mg/ml ; 0.0000000299 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 119-91-5 ]

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

Application In Synthesis of [ 119-91-5 ]

* 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 [ 119-91-5 ]
  • Downstream synthetic route of [ 119-91-5 ]

[ 119-91-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 91-22-5 ]
  • [ 4491-33-2 ]
  • [ 119-91-5 ]
Reference: [1] Pharmazie, 1990, vol. 45, # 12, p. 900 - 904
  • 2
  • [ 91-22-5 ]
  • [ 75-00-3 ]
  • [ 124-38-9 ]
  • [ 4491-33-2 ]
  • [ 119-91-5 ]
Reference: [1] Pharmazie, 1990, vol. 45, # 12, p. 900 - 904
  • 3
  • [ 21948-80-1 ]
  • [ 87512-28-5 ]
  • [ 119-91-5 ]
  • [ 53344-72-2 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 12, p. 3848 - 3850
  • 4
  • [ 1613-37-2 ]
  • [ 91-22-5 ]
  • [ 611-36-9 ]
  • [ 119-91-5 ]
  • [ 27080-08-6 ]
Reference: [1] Russian Journal of Organic Chemistry, 1998, vol. 34, # 6, p. 905 - 905
  • 5
  • [ 109-01-3 ]
  • [ 119-91-5 ]
  • [ 6148-64-7 ]
  • [ 94695-48-4 ]
  • [ 82419-36-1 ]
Reference: [1] Patent: US5703231, 1997, A,
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