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[ CAS No. 580-19-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 580-19-8
Chemical Structure| 580-19-8
Structure of 580-19-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 580-19-8 ]

CAS No. :580-19-8 MDL No. :MFCD01646243
Formula : C9H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RZAUIOKDXQWSQE-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :11377
Synonyms :

Calculated chemistry of [ 580-19-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.15
TPSA : 38.91 ?2

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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.516 mg/ml ; 0.00358 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.2 mg/ml ; 0.00831 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.0693 mg/ml ; 0.000481 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 580-19-8 ]

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 [ 580-19-8 ]

* 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 [ 580-19-8 ]

[ 580-19-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 580-19-8 ]
  • [ 505082-91-7 ]
  • [ 582324-65-0 ]
  • 2
  • [ 580-19-8 ]
  • [ 3177-24-0 ]
  • C14H8ClN5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 0.5h; Commercially available B5.1 (1.02 g, 5.86 mmol) was dissolved in -30 mL DMF with 1.5 mL DIEA. To this stirring solution was added 850 mg (5.86 mmol, 1 eq) of 7- aminoquinoline. The reaction was stirred at room temperature for 30 minutes. An aliquot (~.5 mmol) was taken aside, and to it was added 0.1 mL DIEA and H-D-Val-NH2 HCl. This reaction mixture was stirred for 3 hours at 50°C and then cooled. Water and DCM was added and the layers were separated. The organic layer was washed with 10percent NaHC03 and was concentrated. Crude B5.2 was dissolved in -10 mL MeOH. To this solution, -50 mg K2C03 and -1 mL H202 (40percent by wt) were added. The reaction was stirred at 50°C for 30 minutes and then was concentrated. The crude was purified by rpHPLC to give the title compound. MS found for C19H21N702 as (M+H)+380.2.
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