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[ CAS No. 1458-01-1 ] {[proInfo.proName]}

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Chemical Structure| 1458-01-1
Chemical Structure| 1458-01-1
Structure of 1458-01-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1458-01-1 ]

CAS No. :1458-01-1 MDL No. :MFCD01928388
Formula : C6H7ClN4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KOOBYHRLTYIPTH-UHFFFAOYSA-N
M.W : 202.60 Pubchem ID :73827
Synonyms :

Calculated chemistry of [ 1458-01-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.13
TPSA : 104.12 ?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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 0.1
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : 0.01
Consensus Log Po/w : 0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 3.19 mg/ml ; 0.0157 mol/l
Class : Very soluble
Log S (Ali) : -2.56
Solubility : 0.561 mg/ml ; 0.00277 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.63
Solubility : 4.72 mg/ml ; 0.0233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 1458-01-1 ]

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

Application In Synthesis of [ 1458-01-1 ]

* 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 [ 1458-01-1 ]

[ 1458-01-1 ] Synthesis Path-Downstream   1~10

  • 3
  • [ 6331-57-3 ]
  • [ 1458-01-1 ]
  • [ 146940-54-7 ]
  • 4
  • [ 168627-33-6 ]
  • [ 1458-01-1 ]
  • [ 146940-52-5 ]
  • 5
  • [ 45715-47-7 ]
  • [ 1458-01-1 ]
  • [ 146940-53-6 ]
  • 6
  • [ 1458-01-1 ]
  • [ 80364-48-3 ]
  • [ 4878-36-8 ]
YieldReaction ConditionsOperation in experiment
HMRS: molecularion calcd. for C5 H6 N4 O2, m/e 154.0491; measured m/e, 154.053. Peak at m/e 110 (for M-CO2) This material can be converted in good yield to the known methyl 3,5-diaminopyrazinoate (U.S. Pat. No. 3,313,813, Example 2) by standard procedures. It in turn can be chlorinated by sulfuryl chloride to give methyl-6-chloro-3,5-diaminopyrazinoate. 3,5-Diamino-2,6-dicarboxypyrazine is available from basic hydrolysis of 3,5-diamino-2,6-dicyanopyrazine by the following reaction: SPC8
  • 8
  • [ 67-56-1 ]
  • [ 2609-46-3 ]
  • [ 1458-01-1 ]
  • 9
  • [ 141-43-5 ]
  • [ 4023-02-3 ]
  • [ 1458-01-1 ]
  • [ 2394-67-4 ]
  • 10
  • [ 64-04-0 ]
  • [ 4023-02-3 ]
  • [ 1458-01-1 ]
  • [ 1163-46-8 ]
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