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[ CAS No. 4319-49-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 4319-49-7
Chemical Structure| 4319-49-7
Structure of 4319-49-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4319-49-7 ]

CAS No. :4319-49-7 MDL No. :MFCD00006174
Formula : C4H10N2O Boiling Point : -
Linear Structure Formula :H2NN(CH2)4O InChI Key :MKQLBNJQQZRQJU-UHFFFAOYSA-N
M.W : 102.14 Pubchem ID :20315
Synonyms :

Calculated chemistry of [ 4319-49-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.83
TPSA : 38.49 ?2

Pharmacokinetics

GI absorption : Low
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) : -7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : -1.08
Log Po/w (WLOGP) : -1.19
Log Po/w (MLOGP) : -0.64
Log Po/w (SILICOS-IT) : -0.15
Consensus Log Po/w : -0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.21
Solubility : 165.0 mg/ml ; 1.61 mol/l
Class : Highly soluble
Log S (Ali) : 0.76
Solubility : 589.0 mg/ml ; 5.77 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.37
Solubility : 239.0 mg/ml ; 2.34 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 4319-49-7 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2733
Hazard Statements:H225-H302-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 4319-49-7 ]

* 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 [ 4319-49-7 ]

[ 4319-49-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 4319-49-7 ]
  • [ 287730-14-7 ]
  • [ 1352002-43-7 ]
  • 2
  • [ 4319-49-7 ]
  • [ 5408-56-0 ]
  • [ 1376002-12-8 ]
  • 3
  • [ 4319-49-7 ]
  • [ 192189-07-4 ]
  • [ 1376002-07-1 ]
  • 4
  • [ 4319-49-7 ]
  • [ 13472-61-2 ]
  • C10H15N3O4S [ No CAS ]
  • 5
  • [ 4319-49-7 ]
  • [ 20651-67-6 ]
  • [ 898082-20-7 ]
  • 6
  • [ 4319-49-7 ]
  • [ 126712-07-0 ]
  • (E)-N-(2-bromo-6-methoxybenzylidene)morpholin-4-amine [ No CAS ]
  • 7
  • [ 4319-49-7 ]
  • [ 175137-21-0 ]
  • C11H14N4OS [ No CAS ]
YieldReaction ConditionsOperation in experiment
21% In isopropyl alcohol; at 75℃; for 3h; 4-chloro-7-methylthieno [3,2-d] pyrimidine (Maybridge) (200 mg, 1.1 mmol) was dissolved in isopropanol (5 mL) 4-aminomorpholine (0.40 mL, 4.2 mmol) was added and heated at 75 C. for 3 hours. After standing to cool, water (30 mL) and methylene chloride (20 mL) were added and the mixture was separated, and the organic layer was washed with saturated brine (30 mL). Drying over anhydrous sodium sulfate, filtration and concentration under reduced pressure, the resulting solid was suspended and washed with isopropyl ether to obtain N2914A1-5 (58.4 mg, 0.233 mmol, yield 21%) as a colorless solid.
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