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[ CAS No. 300-87-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 300-87-8
Chemical Structure| 300-87-8
Structure of 300-87-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 300-87-8 ]

CAS No. :300-87-8 MDL No. :MFCD00003156
Formula : C5H7NO Boiling Point : No data available
Linear Structure Formula :C3H(CH3)2NO InChI Key :FICAQKBMCKEFDI-UHFFFAOYSA-N
M.W : 97.12 Pubchem ID :9312
Synonyms :

Calculated chemistry of [ 300-87-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 26.43
TPSA : 26.03 ?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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 1.9 mg/ml ; 0.0196 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 4.74 mg/ml ; 0.0488 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.93
Solubility : 1.15 mg/ml ; 0.0118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 300-87-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 300-87-8 ]

* 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 [ 300-87-8 ]

[ 300-87-8 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 300-87-8 ]
  • [ 2314-36-5 ]
  • [ 113465-84-2 ]
  • 2
  • [ 300-87-8 ]
  • [ 4857-42-5 ]
  • 3
  • [ 300-87-8 ]
  • [ 668970-91-0 ]
  • 4
  • [ 300-87-8 ]
  • [ 59046-72-9 ]
  • 1-(4-benzoyl-3-methylnaphthalen-2-yl)ethan-1-one [ No CAS ]
  • [ 37993-76-3 ]
  • 5
  • [ 300-87-8 ]
  • [ 59046-72-9 ]
  • [ 60815-16-9 ]
  • 1-(4-benzoyl-3-methylnaphthalen-2-yl)ethan-1-one [ No CAS ]
  • [ 37993-76-3 ]
  • 6
  • [ 300-87-8 ]
  • [ 820971-67-3 ]
  • tert-butyl 3-(2-(3-methylisoxazol-5-yl)acetyl)azetidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% To a solution of 3,5-dimethylisoxazole (2.6 mL, 26.2 mmol) in THF (75 mL) at -78 C was added nBuLi (11.5 mL, 2.5 M, 28.82 mmol) at such a rate that temp remained below -60 C. The reaction mixture was allowed to warm to -40 C then cooled to -78C and stirred for 45 min. tert- butyl 3-(methoxy(methyl)carbamoyl)azetidine-l-carboxylate (3.20 g, 13.10 mmol) was added and the reaction allowed to warm to rt over 1 h. The reaction mixture was diluted with sat. aq. NH4CI and extracted with ethyl acetate (x3). The combined organic fractions were washed with brine, dried (MgSO4) and concentrated in vacuo. The residue was purified by silica gel chromatography eluting with 0 - 100% ethyl acetate in cyclohexane to yield the title compound as a colourless oil (2.49 g, 68%). LCMS Method 5: r.t. 1.42 mins, [M-tBu+2H]+ 225, [M-Boc+2H]+ 181
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