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[ CAS No. 230-07-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 230-07-9
Chemical Structure| 230-07-9
Chemical Structure| 230-07-9
Structure of 230-07-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 230-07-9 ]

CAS No. :230-07-9 MDL No. :MFCD00004987
Formula : C12H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :DATYUTWESAKQQM-UHFFFAOYSA-N
M.W : 180.21 Pubchem ID :67472
Synonyms :

Calculated chemistry of [ 230-07-9 ]

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 : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.185 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.09 mg/ml ; 0.00603 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 : 1.03

Safety of [ 230-07-9 ]

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 [ 230-07-9 ]

* 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 [ 230-07-9 ]
  • Downstream synthetic route of [ 230-07-9 ]

[ 230-07-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 100-01-6 ]
  • [ 56-81-5 ]
  • [ 230-07-9 ]
  • [ 613-50-3 ]
Reference: [1] Chemische Berichte, 1886, vol. 19, p. 2377
[2] Journal fuer Praktische Chemie (Leipzig), 1888, vol. <2> 38, p. 391[3] Journal fuer Praktische Chemie (Leipzig), 1889, vol. <2> 40, p. 382
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