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[ CAS No. 91396-88-2 ] {[proInfo.proName]}

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Chemical Structure| 91396-88-2
Chemical Structure| 91396-88-2
Structure of 91396-88-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 91396-88-2 ]

CAS No. :91396-88-2 MDL No. :MFCD02344904
Formula : C12H11N3O Boiling Point : -
Linear Structure Formula :- InChI Key :HUDWXDLBWRHCKO-UHFFFAOYSA-N
M.W : 213.24 Pubchem ID :225362
Synonyms :
PluriSln 1;NSC 14613;PluriSln #1;N’-phenyl-hydrazine-Isonicotinic acid;PluriSIn #1

Calculated chemistry of [ 91396-88-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.25
TPSA : 54.02 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 1.27
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.413 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.37 mg/ml ; 0.00173 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.6
Solubility : 0.00534 mg/ml ; 0.0000251 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 91396-88-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 91396-88-2 ]

* 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 [ 91396-88-2 ]
  • Downstream synthetic route of [ 91396-88-2 ]

[ 91396-88-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 14254-57-0 ]
  • [ 100-63-0 ]
  • [ 91396-88-2 ]
Reference: [1] Journal of the American Chemical Society, 1953, vol. 75, p. 1933,1934
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