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[ CAS No. 630-17-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 630-17-1
Chemical Structure| 630-17-1
Structure of 630-17-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 630-17-1 ]

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Product Details of [ 630-17-1 ]

CAS No. :630-17-1 MDL No. :MFCD00000209
Formula : C5H11Br Boiling Point : -
Linear Structure Formula :(CH3)3CCH2Br InChI Key :CQWYAXCOVZKLHY-UHFFFAOYSA-N
M.W : 151.04 Pubchem ID :12415
Synonyms :

Calculated chemistry of [ 630-17-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.76
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 2.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.577 mg/ml ; 0.00382 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.654 mg/ml ; 0.00433 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.708 mg/ml ; 0.00469 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 630-17-1 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 630-17-1 ]

* 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 [ 630-17-1 ]

[ 630-17-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 34486-06-1 ]
  • [ 630-17-1 ]
  • [ 1403386-98-0 ]
  • 2
  • [ 34486-06-1 ]
  • [ 630-17-1 ]
  • [ 1403386-99-1 ]
YieldReaction ConditionsOperation in experiment
15% Step 1 : 2-(Neopentyloxy)-6-(trifluoromethyl)pyridine (P12a)To a solution of <strong>[34486-06-1]6-(trifluoromethyl)pyridin-2-ol</strong> (5.00 g, 30.7 mmol) in dry DMF (50 mL) was added NaH (3.71 g, 92.1 mmol) under N2 and the mixture was stirred at rt for 1 h. Then 1- bromo-2,2-dimethylpropane (11.6 g, 76.7 mmol) was added and the resulting mixture was heated at 100°C overnight, cooled, quenched with water (10 mL) and extracted with EA twice. The combined organic layers were washed with brine (3 x), concentrated and purified by CC on NH silica gel (PE/EA = 100/1) to give compound P12a (1.05 g, 15percent) as an oil.
  • 3
  • [ 630-17-1 ]
  • [ 526-08-9 ]
  • C20H24N4O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
27% With C17H24N5Ru(1+)*F6P(1-); potassium acetate; potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 50℃; for 48.0h;Glovebox; Inert atmosphere; Sealed tube; General procedure: In an Argon filled glove-box a crimp-cap microwave vial equipped with a magnetic stirring bar was charged with the appropriate cyclometalated Ru(ll)-catalyst (like Ru1-Ru46, from 1 mol % to 10 mol %), KOAc (5.9 mg, 0.06 mmol, 30 mol %), K2C03 (0.60 mmol, 3.0 equiv.), the appropriate DG-containing arene (like N1-N20, 0.20 mmol, 1.0 equiv.), the appropriate alkyl (pseudo)halide (like X1-X16, 1.0 - 3.0 equiv.) and A/-methyl-2-pyrrolidone (NMP) (0.2 M - 1 M). The vial was capped and stirred at 35 C for 24 hours. Upon completion, the crude mixture was loaded on a silica gel column and purified by flash chromatography. The General Procedure C was applied with Ru9 (10.9 mg, 0.02 mmol, 10 mol %), Sulfaphenazole N7 (71 .7 mg, 0.2 mmol, 1.0 equiv), neopentyl bromide X2 (77 pL, 0.60 mmol, 3.0 equiv) and NMP (1 ml_, 0.2 M) at 50 C for 48 hours. Column chromatography (DCM/MeOH 99:1 to 97:3) afforded A6 as a white wax (20.8 mg, 27%). 1H NMR (500 MHz, CDCI3) d 7.56 - 7.50 (m, 3H), 7.35 (t, J = 7.5 Hz, 1 H), 7.30 (d, J = 6.9 Hz, 1 H), 7.19 (td, J = 7.5, 1.6 Hz, 1 H), 6.70 (d, J = 7.8 Hz, 1 H), 6.63 (d, J = 8.7 Hz, 2H), 6.30 (d, J = 2.1 Hz, 1 H), 4.21 (s, 2H), 0.67 (s, 9H); 13C NMR (126 MHz, CDCI3) d 151 .5, 139.7, 137.8, 136.1 (2C), 133.2, 129.8, 129.1 , 128.2, 127.4, 126.5, 114.0, 97.3, 43.9, 32.3, 29.7; EI-MS calcd for CzoHzsN^S [M-H]+: 383.2, found 383.2.
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