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[ CAS No. 76320-88-2 ] {[proInfo.proName]}

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Chemical Structure| 76320-88-2
Chemical Structure| 76320-88-2
Structure of 76320-88-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 76320-88-2 ]

CAS No. :76320-88-2 MDL No. :MFCD02181148
Formula : C8H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NPNUZBBMRYRAPF-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :1512661
Synonyms :

Calculated chemistry of [ 76320-88-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.88
TPSA : 74.5 ?2

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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.603 mg/ml ; 0.0034 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.223 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.373 mg/ml ; 0.0021 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 76320-88-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 76320-88-2 ]

* 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.

  • Downstream synthetic route of [ 76320-88-2 ]

[ 76320-88-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 76320-88-2 ]
  • [ 182438-98-8 ]
  • [ 194219-92-6 ]
  • 2
  • [ 182438-98-8 ]
  • [ 76320-88-2 ]
  • [ 194219-92-6 ]
YieldReaction ConditionsOperation in experiment
69% With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 20℃; for 86.5h; To a stirred slurry of 1.00 g of Part A compound (5.64 mmol) in 10 mL of DMF at room temperature under argon was added 1.00 g (7.2 mmol) of potassium carbonate. After 30 min. 2.55 g (6.0 mmol) of [300.2] (prepared in Example 273 Part A(2)) was added and the reaction stirred for 86 h. The reaction mixture was quenched with 30 mL of water. The resulting solids were filtered, washed with water and dissolved in dichloromethane. The organic extract was washed with water, dried (MgSO4) and evaporated onto 10 g of silica gel. Purification by flash chromatography (5x25 cm column, 3:7 ethyl acetate/dichloromethane) gave title compound as a white solid, mp 187-189C, 2.03 g, 69%.
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