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[ CAS No. 929884-81-1 ] {[proInfo.proName]}

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Chemical Structure| 929884-81-1
Chemical Structure| 929884-81-1
Structure of 929884-81-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 929884-81-1 ]

CAS No. :929884-81-1 MDL No. :MFCD04114440
Formula : C7H7BrClFN2 Boiling Point : -
Linear Structure Formula :- InChI Key :JUBGLWYEKFVADT-UHFFFAOYSA-N
M.W : 253.50 Pubchem ID :53407760
Synonyms :

Calculated chemistry of [ 929884-81-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.33
TPSA : 49.87 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.134 mg/ml ; 0.000527 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.171 mg/ml ; 0.000673 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.136 mg/ml ; 0.000537 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.71

Safety of [ 929884-81-1 ]

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 [ 929884-81-1 ]

* 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 [ 929884-81-1 ]

[ 929884-81-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 929884-81-1 ]
  • [ 4652-27-1 ]
  • [ 929884-82-2 ]
YieldReaction ConditionsOperation in experiment
sodium methylate; In methanol; at 50℃; for 24h; Step 3: Combine the product of Step 2 (1.00 g, 3.9 mmol) and <strong>[4652-27-1]4-methoxy-3-buten-2-one</strong> (0.48 g, 4.7 mmol) in CH3OH (10 ml). Heat to 50 C. and add NaOMe (0.43 g, 7.9 mmol) in CH3OH (5 ml). Heat 24 h, allow to cool, and concentrate. Dissolve in water, adjust to pH 7 with AcOH, and extract with CH2Cl2. Wash with brine, dry (MgSO4), concentrate, and chromatograph on silica to obtain the pyrimidine as a white solid.
  • 2
  • [ 929884-80-0 ]
  • [ 929884-81-1 ]
YieldReaction ConditionsOperation in experiment
With ammonia In methanol at 5℃; for 96h; 25.2 Step 2: Dissolve the product of Step 1 (1.85 g, 6.9 mmol) in 7M NH3/CH3OH (20 ml, 140 mmol). Keep at 5° C. 4 days and concentrate to give the amidine hydrochloride as a white solid.
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