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[ CAS No. 157915-68-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 157915-68-9
Chemical Structure| 157915-68-9
Chemical Structure| 157915-68-9
Structure of 157915-68-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 157915-68-9 ]

CAS No. :157915-68-9 MDL No. :MFCD07186432
Formula : C10H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CZCNNACKTTUWQA-UHFFFAOYSA-N
M.W : 188.18 Pubchem ID :3159677
Synonyms :

Calculated chemistry of [ 157915-68-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.11
TPSA : 76.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 0.06
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 1.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.361 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.117 mg/ml ; 0.000622 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.361 mg/ml ; 0.00192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 157915-68-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 157915-68-9 ]

* 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 [ 157915-68-9 ]
  • Downstream synthetic route of [ 157915-68-9 ]

[ 157915-68-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5467-57-2 ]
  • [ 157915-68-9 ]
  • [ 15733-89-8 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2714,2716
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