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[ CAS No. 67014-36-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 67014-36-2
Chemical Structure| 67014-36-2
Chemical Structure| 67014-36-2
Structure of 67014-36-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67014-36-2 ]

CAS No. :67014-36-2 MDL No. :MFCD02684428
Formula : C8H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :ZCXIPVIGYBHUTQ-UHFFFAOYSA-N
M.W : 163.18 Pubchem ID :352271
Synonyms :

Calculated chemistry of [ 67014-36-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 3.0
Molar Refractivity : 48.29
TPSA : 74.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 0.25
Log Po/w (WLOGP) : 0.75
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 0.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 4.45 mg/ml ; 0.0273 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 6.82 mg/ml ; 0.0418 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.237 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 67014-36-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 67014-36-2 ]

* 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 [ 67014-36-2 ]
  • Downstream synthetic route of [ 67014-36-2 ]

[ 67014-36-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 83573-62-0 ]
  • [ 67014-36-2 ]
Reference: [1] Zhurnal Obshchei Khimii, 1958, vol. 28, p. 941,943; engl. Ausg. S. 916
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