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[ CAS No. 92-82-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 92-82-0
Chemical Structure| 92-82-0
Chemical Structure| 92-82-0
Structure of 92-82-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 92-82-0 ]

CAS No. :92-82-0 MDL No. :MFCD00005023
Formula : C12H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :PCNDJXKNXGMECE-UHFFFAOYSA-N
M.W : 180.21 Pubchem ID :4757
Synonyms :

Calculated chemistry of [ 92-82-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.04
TPSA : 25.78 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 : Yes
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0588 mg/ml ; 0.000326 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.164 mg/ml ; 0.000913 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.0
Solubility : 0.00179 mg/ml ; 0.00000995 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 92-82-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 92-82-0 ]

* 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 [ 92-82-0 ]
  • Downstream synthetic route of [ 92-82-0 ]

[ 92-82-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 92-82-0 ]
  • [ 77-78-1 ]
  • [ 299-11-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1999, vol. 36, # 4, p. 1057 - 1064
[2] Chemische Berichte, 1913, vol. 46, p. 346
[3] Journal of the Chemical Society, 1938, p. 404,407
[4] Journal of the Chemical Society, 1952, p. 4008,4012
[5] Tetrahedron, 1997, vol. 53, # 30, p. 10409 - 10432
[6] Journal of the Chemical Society. Perkin Transactions 2, 1998, # 11, p. 2333 - 2334
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