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[ CAS No. 7658-80-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7658-80-2
Chemical Structure| 7658-80-2
Chemical Structure| 7658-80-2
Structure of 7658-80-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7658-80-2 ]

CAS No. :7658-80-2 MDL No. :MFCD00014756
Formula : C8H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :KFXLXEQCRFGDRU-UHFFFAOYSA-N
M.W : 150.18 Pubchem ID :82110
Synonyms :

Calculated chemistry of [ 7658-80-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.3
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.18
Solubility : 9.89 mg/ml ; 0.0659 mol/l
Class : Very soluble
Log S (Ali) : -0.94
Solubility : 17.4 mg/ml ; 0.116 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.588 mg/ml ; 0.00392 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 7658-80-2 ]

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

Application In Synthesis of [ 7658-80-2 ]

* 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 [ 7658-80-2 ]
  • Downstream synthetic route of [ 7658-80-2 ]

[ 7658-80-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2290-65-5 ]
  • [ 7658-80-2 ]
  • [ 59565-54-7 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 19, p. 6813 - 6816
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