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[ CAS No. 381247-99-0 ] {[proInfo.proName]}

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Chemical Structure| 381247-99-0
Chemical Structure| 381247-99-0
Structure of 381247-99-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 381247-99-0 ]

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Product Details of [ 381247-99-0 ]

CAS No. :381247-99-0 MDL No. :MFCD08235247
Formula : C7H6BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KKMVACLRBBJYIJ-UHFFFAOYSA-N
M.W : 232.03 Pubchem ID :2764315
Synonyms :

Calculated chemistry of [ 381247-99-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.24
TPSA : 59.42 ?2

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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.968 mg/ml ; 0.00417 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.4 mg/ml ; 0.00602 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.954 mg/ml ; 0.00411 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 381247-99-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 381247-99-0 ]

* 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 [ 381247-99-0 ]

[ 381247-99-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 381247-99-0 ]
  • [ 109431-87-0 ]
  • methyl (S)-5-bromo-6-((1-(tert-butoxycarbonyl)pyrrolidin-3-yl)oxy)nicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 1h;Inert atmosphere; To a solution of 36 (0.626 g, 2.70 mmol) in dry THF (35 mL) under anhydrous conditions was added (R)-tent-butyl 3-hydroxypyrrolidine-1-carboxylate (0.505 g, 2.70 mmol) and triphenyl phosphine (1.43 g, 5.39 mmol). The reaction mixture was then cooled in an ice bath, and DIAD (1.12 g, 5.56 mmol) dissolved in THF (10 mL) was added dropwise. The reaction mixture was stirred for 1 h at room temperature under argon. Upon completion the reaction was diluted with ethyl acetate (100 mL). The organic layer was washed with water (2×50 ml), brine (50 mL), dried over MgSO4, solids filtered, and the solvent removed under reduced pressure. The residue was then purified by column chromatography (silica gel, hexanes:EtOAc=7:1) to yield 37 (0.837 g, 77% yield) as white solid. 1H NMR (500 MHz, CDCl3): δ ppm 8.70 (d, 1H, J=2.0 Hz), 8.38 (d, 1H, J=2.1 Hz), 5.64-5.62 (m, 1H), 3.91 (s, 3H), 3.72-3.69 (m, 1H), 3.59-3.52 (m, 3H), 2.21-2.17 (m, 2H), 1.46 (s, 9H). 13C NMR (125 MHz, CDCl3): δ ppm 164.65, 161.64, 154.51, 147.88, 142.55, 121.08, 107.19, 79.47, 72.19, 52.30, 51.65, 44.02, 28.49.
  • 2
  • [ 381247-99-0 ]
  • [ 23152-99-0 ]
  • N-hydroxy-2-[4-(1-methylethyl)phenyl]furo[2,3-b]pyridine-5-carboxamide [ No CAS ]
  • 3
  • [ 381247-99-0 ]
  • [ 23152-99-0 ]
  • C18H17NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
6% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; at 80℃;Inert atmosphere; Sealed tube; Pd(PPh3)2Cl2 (12.5 mg, 0.0177 mmol) was added to a nitrogen flushed mixture of methyl 5- bromo-6-hydroxynicotinate (82.1 mg, 0.354 mmol), 4-isopropylphenylacetylene (77 mg, 0.531 mmol), and Cul (6.7 mg, 0.0354 mmol) in Et3N (1 ml). The mixture was heated in at 80 C overnight in a sealed vial. Solvent was evaporated and the crude material purified by flash chromatography using 10-20%) EtOAc in hexanes as eluent. Yield: 6.0 mg (6%>); white solid. Freshly prepared hydroxylamine potassium salt solution (ca 1.7 M in MeOH, 1.5 ml) was added the product from above and the mixture was heated at 60 C for 1 h before quenching with AcOH (0.5 ml). The title compound was isolated by reversed phase chromatography (Kinetex C18, 5 muiotaeta, 21.2 x 100 mm, flow 25 ml/min, gradient 0.1% TFA in water / acetonitrile over 15 minutes). Yield: 2.0 mg (33%); white solid.
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