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[ CAS No. 1027511-67-6 ] {[proInfo.proName]}

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Chemical Structure| 1027511-67-6
Chemical Structure| 1027511-67-6
Structure of 1027511-67-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1027511-67-6 ]

CAS No. :1027511-67-6 MDL No. :MFCD08273955
Formula : C12H24N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :228.33 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1027511-67-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.92
TPSA : 41.57 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.08
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 2.08 mg/ml ; 0.0091 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.25 mg/ml ; 0.00548 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.25
Solubility : 1.28 mg/ml ; 0.00561 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.86

Safety of [ 1027511-67-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1027511-67-6 ]

* 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 [ 1027511-67-6 ]

[ 1027511-67-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1027511-67-6 ]
  • [ 1071105-22-0 ]
  • N-(2-(2-propylpiperazin-1-yl)pyrimidin-4-yl)-1H-indazol-5-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: tert-butyl 2-propylpiperazine-1-carboxylate; N-(2-chloropyrimidin-4-yl)-1H-indazol-5-amine With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 100 - 110℃; for 48h; Stage #2: In dichloromethane at 20℃; for 2h; 69 Method A: Example 3 A solution of compounds of general structure 1 (1 equiv), Boc protected amine (1-3 equiv) and DIPEA (3 equiv) in DMSO were reacted at 100-110 °C. The reaction mixture was cooled to room temperature and quenched by addition of water and crude residue extracted with EtOAc. Combined organic layers were washed with brine, dried over Na2S04, filtered and concentrated under reduced pressure to provide crude compound of general strucutre 2, which was used in the following step without further purification. To a solution of compounds of general structure 2 in CH2C12 was added HCl/dioxane (4 N) or TFA. The reaction was stirred at room temperature for 2 hrs and mixture was concentrated under reduced pressure. The residue was purified by reverse phase preparative HPLC to afford final compounds of general structure 3.
  • 2
  • [ 1027511-67-6 ]
  • 5-(4-(4-chlorophenyl)thiazol-2-yl)-1-(2,6-diethylphenyl)-2-(2-methylprop-1-en-1-yl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid [ No CAS ]
  • C41H49ClN4O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; Inert atmosphere;
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