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[ CAS No. 69125-10-6 ] {[proInfo.proName]}

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Chemical Structure| 69125-10-6
Chemical Structure| 69125-10-6
Structure of 69125-10-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 69125-10-6 ]

CAS No. :69125-10-6 MDL No. :MFCD17392594
Formula : C3H2ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YDHNHFNGJCKAIZ-UHFFFAOYSA-N
M.W : 147.52 Pubchem ID :118372
Synonyms :

Calculated chemistry of [ 69125-10-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.49
TPSA : 78.61 ?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) : -7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.13
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : -0.89
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 0.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.34
Solubility : 6.8 mg/ml ; 0.0461 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 6.63 mg/ml ; 0.0449 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 3.01 mg/ml ; 0.0204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 69125-10-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 69125-10-6 ]

* 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 [ 69125-10-6 ]

[ 69125-10-6 ] Synthesis Path-Downstream   1~4

  • 3
  • [ 1912-24-9 ]
  • [ 645-93-2 ]
  • [ 69125-10-6 ]
  • 4
  • [ 593-51-1 ]
  • [ 69125-10-6 ]
  • [ 27282-80-0 ]
YieldReaction ConditionsOperation in experiment
97% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at -70 - 20℃; for 3.0h; Examples Procedure A Intermediate [1] : [4, 6-DIEHLORO-N-METHYI-L, 3, 5-TRIAZIN-2-AMINE] Cyanuric chloride (10 g, 54.3 mmol, [1] equiv. ) was dissolved in THF (200 mL) and cooled to-70 [C.] DIPEA (36.3 mL, 1.42 mmol, 2 equiv.) and methylamine hydrochloride (3.7g, [1] equiv. ) were added to the reaction mixture, which was stirred 2h at-70 [C] and lh at rt. The THF was removed under reduced pressure and the remaining material was taken up in DCM and washed with water. The organic layer was dried with [MGS04] and the DCM removed to give a colourless powder (9. 5g, 97%). MS [(ESI+)] : 181.2 ; MS (ESI-) : 179.2.
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[ 69125-10-6 ]

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