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[ CAS No. 1594-57-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1594-57-6
Chemical Structure| 1594-57-6
Structure of 1594-57-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1594-57-6 ]

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Product Details of [ 1594-57-6 ]

CAS No. :1594-57-6 MDL No. :MFCD00125873
Formula : C6H7N3O Boiling Point : No data available
Linear Structure Formula :C5H4N(C(NH2)NOH) InChI Key :-
M.W : 137.14 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1594-57-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 36.32
TPSA : 69.0 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.65
Log Po/w (XLOGP3) : -0.27
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : 0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.83
Solubility : 20.2 mg/ml ; 0.147 mol/l
Class : Very soluble
Log S (Ali) : -0.72
Solubility : 26.1 mg/ml ; 0.191 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.56
Solubility : 3.73 mg/ml ; 0.0272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 1594-57-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1594-57-6 ]

* 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 [ 1594-57-6 ]

[ 1594-57-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 698-17-9 ]
  • [ 1594-57-6 ]
  • [ 3035-88-9 ]
  • 2
  • [ 698-17-9 ]
  • [ 1594-57-6 ]
  • [ 3035-87-8 ]
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