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[ CAS No. 1352753-97-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1352753-97-9
Chemical Structure| 1352753-97-9
Chemical Structure| 1352753-97-9
Structure of 1352753-97-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1352753-97-9 ]

CAS No. :1352753-97-9 MDL No. :MFCD25542013
Formula : C9H9BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :OURVNSLCBQJNLE-UHFFFAOYSA-N
M.W : 241.08 Pubchem ID :67996687
Synonyms :

Calculated chemistry of [ 1352753-97-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.0
TPSA : 55.98 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) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 2.35 mg/ml ; 0.00976 mol/l
Class : Soluble
Log S (Ali) : -1.49
Solubility : 7.72 mg/ml ; 0.032 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.123 mg/ml ; 0.000511 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 1352753-97-9 ]

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

Application In Synthesis of [ 1352753-97-9 ]

* 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 [ 1352753-97-9 ]

[ 1352753-97-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 766-11-0 ]
  • [ 1352753-97-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: potassium hexamethylsilazane / toluene / 0.08 h / Cooling with ice 2.1: sulfuric acid / 20 °C 2.2: Cooling with ice
  • 2
  • [ 1151795-87-7 ]
  • [ 1352753-97-9 ]
  • [ 1352753-82-2 ]
YieldReaction ConditionsOperation in experiment
58% With sodium carbonate In ethanol; water; toluene at 100℃; for 2h; Inert atmosphere; 49 Example 491 -[5-(4-|(S)-1 -[(S)-4-(2-Hvdroxy-2-methyl-propyl)-2-oxo-4-phenyl-tetrahydro-pyrimidin-1 -yl1- ethyl)-phenyl)-pyridin-2-vH-cvclopropanecarboxylic acid amide; 1 -(5-Bromo-pyridin-2-yl)-cyclopropanecarboxylic acid amide (120 mg), Na2C03 (443 mg), and Pd(PPh3)4 (12 mg) were added to a solution of (S)-4-(2-hydroxy-2-methylpropyl)-4- phenyl-1 -{(S)-1 -[4-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)phenyl]ethyl}tetrahydro- pyrimidin-2(1 H)-one (200 mg; for preparation see WO 2009061498) in ethanol (6 ml_), toluene (8 ml_), and H20 (4 ml_) at room temperature. The resulting mixture was stirred at 100 °C for 2 h under N2 atmosphere. After cooling to room temperature, the mixture was concentrated, diluted with H20 (30 ml_), and extracted with ethyl acetate (3 x 50 ml_). The combined organic layers were concentrated to afford an oil which was purified by preparative HPLC to give the title compound. Yield: 124 mg (58% of theory); LC (method 4): tR = 0.98 min; Mass spectrum (ESI+): m/z = 513 [M+H]+; H NMR (CDCI3, 400 MHz) δ 0.69 (s, 3H), 1 .29 (m, 2H), 1 .31 (m, 3H), 1 .50 (d, 3H), 1 .79 (m, 2H), 1 .98-2.07 (m, 3H), 2.12-2.22 (m, 3H), 2.70-2.83 (m, 1 H), 4.55 (s, 1 H), 5.80-5.62 (m, 2H), 7.21 (m, 3H), 7.28 (m, 1 H), 7.33 (m, 4H), 7.70 (m, 2H), 7.78 (m, 1 H) 8.69 (s, 1 H).
  • 3
  • 2-(5-bromopyridin-2-yl)acetonitrile [ No CAS ]
  • [ 1352753-97-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydroxide; benzyltri(n-butyl)ammonium chloride / acetonitrile; water / 4 h / 20 °C 2.1: sulfuric acid / 20 °C 2.2: Cooling with ice
  • 4
  • [ 1352753-97-9 ]
  • [ 1352754-38-1 ]
  • [ 1352753-96-8 ]
YieldReaction ConditionsOperation in experiment
19% With sodium carbonate In ethanol; water; toluene at 100℃; for 2h; 59 Example 591 -[5-(4-{(S)-1 -[(S)-6-Cvclopropylmethyl-6-(2-hvdroxy-2-methyl-propyl)-2-oxo-[1 .31oxazinan-3- -ethyl)-phenyl)-pyridin-2-yl1-cvclopropanecarboxylic acid amide; Tetrakis(triphenylphosphine)palladium(0) (3.3 mg) was added to a solution of (S)-6- (cyclopropylmethyl)-6-(2-hydroxy-2-methylpropyl)-3-{(S)-1 -[4-(4,4,5,5-tetramethyl-1 ,3,2- dioxaborolan-2-yl)phenyl]ethyl}-1 ,3-oxazinan-2-one (150 mg), 1 -(5-bromopyridin-2- yl)cyclopropanecarboxamide (94 mg), and Na2C03 (348 mg, 3.28 mmol) in ethanol (8 mL), toluene (12 mL), and H20 (4 mL) at room temperature. The reaction mixture was heated to 100 °C for 2 h. After cooling to room temperature, the formed mixture was concentrated to afford an oil which was diluted with H20 (30 mL) and extracted with ethyl acetate (3x50 mL). The combined organic layer was concentrated to afford an oil which was purified by preparative TLC and preparative HPLC to give the title compound. Yield: 30 mg (19% of theory); LC (method 4): tR = 0.95 min, Mass spectrum (ESI+): m/z = 492 [M+H]+; H NMR (CDCI3, 400MHz) δ 0.01 (d, 2H), 0.40-0.50 (m, 2H), 0.69 (m, 1 H), 1 .27 (m, 2H), 1 .33 (s, 3H), 1 .39 (s, 3H), 1 .61 (d, 3H), 1 .78 (m, 1 H), 1 .82 (m, 2H), 1 .89-2.05 (m, 4H), 2.21 (m, 1 H), 2.80 (m, 1 H), 3.19 (m, 1 H), 5.51 (1 H), 5.85 (m, 1 H), 7.29 (m, 1 H), 7.48 (d, 2H), 7.58 (d, 2H), 7.82 (1 H), 7.89 (d, 1 H), 8.79 (s, 1 H).
  • 5
  • 1-(5-bromopyridin-2-yl)cyclopropane-1-carbonitrile [ No CAS ]
  • [ 1352753-97-9 ]
YieldReaction ConditionsOperation in experiment
100% Stage #1: 1-(5-bromopyridin-2-yl)cyclopropane-1-carbonitrile With sulfuric acid at 20℃; Stage #2: With sodium hydroxide In water Cooling with ice; 3 Intermediate 31 -(5-Bromo-pyridin-2-yl)-cvclopropanecarboxylic acid amide; A mixture of 1 -(5-bromo-pyridin-2-yl)-cyclopropanecarbonitrile (0.18 g) and sulfuric acid (95%, 1 .8 mL) was stirred at room temperature overnight. The solution was poured on crushed ice and the resulting solution was basified using 4 M aqueous NaOH solution. The solution was extracted with dichloromethane, the combined extracts were dried (Na2S04), and the solvent was evaporated to give the title compound as a colorless solid. Yield: 0.20 g (quantitative); LC (method 2): tR = 2.38 min; Mass spectrum (ESI+): m/z = 241/243 (Br) [M+H]+.
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