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[ CAS No. 105170-27-2 ] {[proInfo.proName]}

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Chemical Structure| 105170-27-2
Chemical Structure| 105170-27-2
Structure of 105170-27-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 105170-27-2 ]

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Product Details of [ 105170-27-2 ]

CAS No. :105170-27-2 MDL No. :MFCD07781221
Formula : C6H6BrNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :WULVUFYZVYHTFX-UHFFFAOYSA-N
M.W : 188.02 Pubchem ID :11148151
Synonyms :

Calculated chemistry of [ 105170-27-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.43
TPSA : 22.12 ?2

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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.474 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 2.18 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.185 mg/ml ; 0.000986 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 105170-27-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 105170-27-2 ]

* 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 [ 105170-27-2 ]

[ 105170-27-2 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 10167-97-2 ]
  • [ 105170-27-2 ]
YieldReaction ConditionsOperation in experiment
63% With sodium hydroxide; bromine; sodium nitrite; In water; hydrogen bromide; (a) <strong>[10167-97-2]2-Amino-5-methoxypyridine</strong> (14.8 g, prepared by the method of J.G. Lombardino, J. Med. Chem., 1981, 24, 39) was dissolved in 60percent hydrobromic acid (150 ml) and to the cooled (-10°) stirred solution bromine (47.47 g) was added dropwise. To the resulting yellow suspension was added, dropwise, sodium nitrite (20.53 g) in water (40 ml), keeping the temperature below -5°. The mixture was stirred to room temperature, and after 0.5 hour cooled to 0°, and a solution of sodium hydroxide (120 g) in water (100 ml) was slowly added. The mixture was thoroughly extracted with ether, the combined ether extracts dried with anhydrous sodium sulphate, and evaporated. The residue was chromatographed on silica gel (150 g). Elution with dichloromethane gave a yellow oil (14.1 g, 63percent) which was combined with a smaller batch (3.4 g) and distilled under reduced pressure to give 2-bromo-5-methoxypyridine (16.4 g). b.p. 76°-78°/0.6 torr.
63% With sodium hydroxide; bromine; sodium nitrite; In water; hydrogen bromide; (a) <strong>[10167-97-2]2-Amino-5-methoxypyridine</strong> (14.8 g, prepared by the method of J.G. Lombardino, J. Med. Chem. , 1981, 24 , 39) was dissolved in 60percent hydrobromic acid (150 ml) and to the cooled (-10°) stirred solution bromine (47.47 g) was added dropwise. To the resulting yellow suspension was added, dropwise, sodium nitrite (20.53 g) in water (40 ml), keeping the temperature below -5°. The mixture was stirred to room temperature, and after 0.5 hour cooled to 0°, and a solution of sodium hydroxide (120 g) in water (100 ml) was slowly added. The mixture was thoroughly extracted with ether, the combined ether extracts dried with anhydrous sodium sulphate, and evaporated. The residue was chromatographed on silica gel (150 g). Elution with dichloromethane gave a yellow oil (14.1 g, 63percent) which was combined with a smaller batch (3.4 g) and distilled under reduced pressure to give 2-bromo-5-methoxypyridine (16.4 g). b.p. 76-78°/0.6 torr.
  • 2
  • [ 105170-27-2 ]
  • [ 10167-97-2 ]
  • 3
  • [ 105170-27-2 ]
  • [ 871329-84-9 ]
  • 3-fluoro-5-(5-methoxypyridin-2-yl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; sodium carbonate; triphenylphosphine; In propan-1-ol; water; at 95.0℃;Inert atmosphere; In a 4 mL vial, palladium acetate (4.9 mg, 0.022 mmol), triphenylphosphine (12.1 mg, 0.046 mmol), 2M aqueous solution of sodium carbonate (0.96 ml, 1.920 mmol) and water (0.3 ml, 16.65 mmol) were successively added to a mixture of 2-bromo-5-methoxypyridine (0.1 ml, 0.814 mmol) and <strong>[871329-84-9]3-carboxy-5-fluorophenylboronic acid</strong> (148 mg, 0.805 mmol) in 1-propanol (1.5 ml, 19.97 mmol) under nitrogen. The mixture was stirred at 95 C overnight. The mixture was quenched with IN HCl and the product was extracted three times with AcOEt. The aqueous phase was neutralized to pH 7 with NaOH 10% and extracted twice with AcOEt. The combined organic layers were washed once with water, once with brine, dried over anh. Na2SO4 and concentrated. The white solid in suspension in aqueous phase was filtrated and the two products were mixed together to give the title material as a white solid used as is. LC (Method B): 1.747 min. 1H NMR (400 MHz, acetone) δ ppm 8.54 - 8.58 (m, 1H) 8.41 (dd, J=3.1, 0.8 Hz, 1H) 8.07 (ddd, J=10.3, 2.7, 1.7 Hz,1H) 8.03 (dd, J=9.0, 0.8 Hz,1H) 7.69 (ddd, J=9.0, 2.6, 1.4 Hz, 1H) 7.50 (dd, J=8.8, 2.9 Hz, 1H) 3.96 (s, 3H)
  • 4
  • [ 105170-27-2 ]
  • [ 15016-42-9 ]
  • 5-methoxy-2-(2-vinylphenyl)pyridine [ No CAS ]
  • 5
  • [ 105170-27-2 ]
  • [ 15016-42-9 ]
  • 3-methoxy-7-methyl-6H-pyrido[2,1-a]isoquinolin-6-one [ No CAS ]
  • 6
  • [ 105170-27-2 ]
  • [ 100063-22-7 ]
  • 7-methoxy-2-phenyl-10H-pyrido[1,2-a]thieno[3,2-d]pyrimidin-10-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; at 120℃; General procedure: A mixture of methyl anthranilate (50 mg, 1 equiv.), 2-bromopyridine (2 equiv.),Pd(OAc)2 (0.03 equiv.), Xantphos (0.04 equiv.), and Cs2CO3 (2.5 equiv.) in eucalyptol(1.5 mL) was stirred at 120 C for 18-24 h. The reaction was followed by TLC. After completion,the reaction was then cooled to room temperature, and the mixture was concentratedunder vacuum. The solid obtained was purified by flash chromatography using a mixtureof ethyl acetate/petroleum ether.
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