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[ CAS No. 479633-63-1 ] {[proInfo.proName]}

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Chemical Structure| 479633-63-1
Chemical Structure| 479633-63-1
Structure of 479633-63-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 479633-63-1 ]

CAS No. :479633-63-1 MDL No. :MFCD09907939
Formula : C13H10ClN3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :BTOJSYRZQZOMOK-UHFFFAOYSA-N
M.W : 307.76 Pubchem ID :44228967
Synonyms :

Calculated chemistry of [ 479633-63-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.57
TPSA : 73.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 2.93
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.0209 mg/ml ; 0.0000679 mol/l
Class : Moderately soluble
Log S (Ali) : -4.38
Solubility : 0.0129 mg/ml ; 0.0000418 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.14
Solubility : 0.00221 mg/ml ; 0.00000718 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.58

Safety of [ 479633-63-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 479633-63-1 ]

* 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 [ 479633-63-1 ]

[ 479633-63-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 479633-63-1 ]
  • [ 1158759-06-8 ]
  • tert-butyl 3-methyl-3-((7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% at 140℃; Step 5. tert-Butyl 3-methyl-3-((7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate. tert-Butyl 3-amino-3-methylpiperidine-1-carboxylate (3.3 g, 15.398 mmol) and <strong>[1158759-06-8]tert-butyl 3-amino-3-methylpiperidine-1-carboxylate</strong> (3.9 g, 12.7 mmol) was stirred at 140 C. overnight. After TLC showed <strong>[1158759-06-8]tert-butyl 3-amino-3-methylpiperidine-1-carboxylate</strong> to be consumed, the mixture was diluted with DCM (80 ml). The DCM layer was washed with sat NaHCO3 (aq) and brine and concentrated to dryness to give crude product which was purified by chromatography (silica, EtOAc/Petroleum ether, 0-40%) to give tert-butyl 3-methyl-3-((7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate (2.4 g, 40%) as a white solid
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