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[ CAS No. 663194-10-3 ] {[proInfo.proName]}

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Chemical Structure| 663194-10-3
Chemical Structure| 663194-10-3
Structure of 663194-10-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 663194-10-3 ]

CAS No. :663194-10-3 MDL No. :MFCD03861153
Formula : C8H10BrN3O Boiling Point : -
Linear Structure Formula :- InChI Key :AVLAJWPBZJNJDQ-UHFFFAOYSA-N
M.W : 244.09 Pubchem ID :45787495
Synonyms :

Calculated chemistry of [ 663194-10-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.46
TPSA : 38.25 Ų

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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.398 mg/ml ; 0.00163 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.33 mg/ml ; 0.00545 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.49 mg/ml ; 0.00201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 663194-10-3 ]

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 [ 663194-10-3 ]

* 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 [ 663194-10-3 ]

[ 663194-10-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 19810-79-8 ]
  • [ 663194-10-3 ]
YieldReaction ConditionsOperation in experiment
87% With phosphorus(V) oxybromide; In acetonitrile; for 1.0h;Heating / reflux; 2c) 4- (4-BROMO-PVRIMIDIN-2-VL)-MORPHOLINE A mixture of <strong>[19810-79-8]2-morpholin-4-yl-pyrimidin-4-ol</strong> (6.08 g, 33.6 MMOL) and phosphorus OXYBROMIDE (12.5 g, 43.7 MMOL) in 330 mL MECN is heated to reflux for 1 hour. The reaction is cooled to room temperature, concentrated to half volume, and poured over ice. The resulting mixture is neutralized with a saturated solution of NaHCOs, and then extracted with methylene chloride. The organic phase is washed with saturated NACI (aqueous), dried over ANHYDROUS MGS04, FILTERED, concentrated and dried to an off-white solid (7.11 g, 87%). M+H'= 245.97. H NMR (CDC13) ; a 8.05 (d, 1H), 6.70 (d, 1H), 3.75 (m, 8H).
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