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[ CAS No. 558-42-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 558-42-9
Chemical Structure| 558-42-9
Structure of 558-42-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 558-42-9 ]

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Product Citations

Product Details of [ 558-42-9 ]

CAS No. :558-42-9 MDL No. :MFCD00021807
Formula : C4H9ClO Boiling Point : No data available
Linear Structure Formula :HOC(CH3)2(CH2Cl) InChI Key :JNOZGFXJZQXOSU-UHFFFAOYSA-N
M.W : 108.57 Pubchem ID :68409
Synonyms :

Calculated chemistry of [ 558-42-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.34
TPSA : 20.23 ?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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 1.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.92
Solubility : 13.1 mg/ml ; 0.12 mol/l
Class : Very soluble
Log S (Ali) : -0.75
Solubility : 19.1 mg/ml ; 0.176 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.08
Solubility : 8.95 mg/ml ; 0.0824 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 558-42-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1987
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 558-42-9 ]

* 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 [ 558-42-9 ]

[ 558-42-9 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 558-30-5 ]
  • [ 558-42-9 ]
  • 2
  • [ 109-06-8 ]
  • [ 558-42-9 ]
  • [ 18144-09-7 ]
  • (Ot-bu-Cl)(Ot-bu)SiCl2 [ No CAS ]
  • 3
  • [ 107-10-8 ]
  • [ 558-42-9 ]
  • [ 815608-03-8 ]
  • 4
  • [ 75-15-0 ]
  • [ 558-42-9 ]
  • [ 111185-38-7 ]
  • 6
  • [ 558-42-9 ]
  • [ 64-17-5 ]
  • [ 151-50-8 ]
  • [ 13635-04-6 ]
  • 7
  • [ 558-42-9 ]
  • [ 44855-57-4 ]
  • (β-hydroxy-isobutyl)-(1-methyl-heptyl)-amine [ No CAS ]
  • 8
  • [ 558-42-9 ]
  • [ 111-26-2 ]
  • hexylamino-<i>tert</i>-butyl alcohol [ No CAS ]
  • 9
  • [ 558-42-9 ]
  • [ 111-68-2 ]
  • heptylamino-<i>tert</i>-butyl alcohol [ No CAS ]
  • 10
  • [ 558-42-9 ]
  • [ 36776-27-9 ]
  • [ 856977-04-3 ]
  • 11
  • [ 558-42-9 ]
  • [ 2218-96-4 ]
  • [ 856978-60-4 ]
  • 12
  • [ 558-42-9 ]
  • [ 124-41-4 ]
  • [ 3587-64-2 ]
  • 13
  • [ 558-42-9 ]
  • [ 1074-82-4 ]
  • [ 167108-05-6 ]
YieldReaction ConditionsOperation in experiment
37% With sodium iodide; In N,N-dimethyl-formamide;Heating / reflux; A solution of 1-chloro-2-methyl-2-propanol (2.23 g, 97percent, 0.02 mol), potassium phthalimide (3.780 g, 98percent, 0.02 mol) and sodium iodide (60 mg, 4 mmol) in anhydrous DMF (40 mL) was heated to reflux overnight. The solvent was evaporated under reduced pressure. The resulting product was triturated with a mixture of 3:2 ethyl acetate/hexanes and the ensuing white precipitate was removed by filtration. The yellow filtrate was concentrated under reduced pressure and purified by flash chromatography in a mixture of 2:3 ethyl acetate/hexanes. The impure product thus isolated was triturated with hot hexanes (125 mL) and filtered to remove an insoluble white impurity. After evaporation of the solvent under reduced pressure, the obtained white solid was recrystallized in hexanes. The product was yielded as colorless crystals that were collected by filtration and dried under high vacuum (1.63 g, 37percent yield). m.p.: 104-105° C.; TLC Rf 0.20 (2:3 ethyl acetate/hexanes); FTIR (KBr): 3524, 3456, 3097, 3031, 2973, 2930, 1773, 1698, 1611, 1466, 1427, 1389, 1319, 1190, 1076, 990, 965, 912, 890, 838, 766, 724, 712, 638 cm-1; 1H-NMR(500 MHz, CDCl3): delta 1.26 (s, 6H, 2 CH3), 2.74 (s, 1H, OH), 3.75 (s, 2H, CH2), 7.72 (dd, 2H, Jo=5.44 Hz, Jm=3.04 Hz, 2 Hc),, 7.85 (dd, 2H, Jo=5.42 Hz, Jm=3.06 Hz, 2 Hb); 13C-NMR(126 MHz, CDCl3): delta 27.6 (2 CH3), 49.3 (CH2), 71.6 (CMe2), 123.6 (2 Cb), 132.0 (2 Ca), 134.3 (2 Cc), 169.3 (2 CO).
  • 14
  • [ 558-42-9 ]
  • [ 2624-31-9 ]
  • palmitic acid-(β-hydroxy-isobutyl ester) [ No CAS ]
  • 18
  • [ 558-42-9 ]
  • [ 14967-17-0 ]
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