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[ CAS No. 2868-37-3 ] {[proInfo.proName]}

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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| 2868-37-3
Chemical Structure| 2868-37-3
Structure of 2868-37-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2868-37-3 ]

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Product Details of [ 2868-37-3 ]

CAS No. :2868-37-3 MDL No. :MFCD00001280
Formula : C5H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PKAHQJNJPDVTDP-UHFFFAOYSA-N
M.W : 100.12 Pubchem ID :76122
Synonyms :

Calculated chemistry of [ 2868-37-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 25.32
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 0.57
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : 0.5
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.69
Solubility : 20.5 mg/ml ; 0.205 mol/l
Class : Very soluble
Log S (Ali) : -0.69
Solubility : 20.2 mg/ml ; 0.202 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.48
Solubility : 33.4 mg/ml ; 0.333 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2868-37-3 ]

Signal Word:Danger Class:3,6.1
Precautionary Statements:P210-P270-P280-P302+P352+P312+P361+P364-P305+P351+P338+P337+P313-P370+P378 UN#:1992
Hazard Statements:H225-H302-H311-H319 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2868-37-3 ]

* 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 [ 2868-37-3 ]

[ 2868-37-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 666746-27-6 ]
  • [ 2868-37-3 ]
  • [ 666746-40-3 ]
YieldReaction ConditionsOperation in experiment
Step 1; Preparation of t-butyl 4-cyclopropylcarbonyl-2-methylcarbanilate. Under nitrogen atmosphere, to 48 ml of a t-butyl methyl ether solution containing 3.6 g of t-butyl 4-iodo-2-methylcarbanilate was added dropwise 15.1 ml of n-butyl lithium (1.6M) at -30C under stirring, and after completion of the dropwise addition, the mixture was raised to 0C and stirred for further 10 minutes. Then, this reaction mixture was cooled to -78C, 2.7 g of methylcyclopropanecarboxylate was added to the mixture, and stirring was continued at the same temperature for 4 hours, and then, at 0C for 2 hours. After completion of the reaction, 100 ml of a saturated aqueous ammonium chloride solution was added to the reaction mixture, the resulting mixture was extracted with diethyl ether (100 mlx2), the organic layer was dehydrated by saturated brine and then dried over anhydrous magnesium sulfate in this order, and the solvent was removed under reduced pressure. The residual solid was purified by silica gel column chromatography eluting with ethyl acetate-hexane (1:5) to obtain 0.93 g of the objective material as white crystals.1H NMR (CDCl3, Me4Si, 300MHz) δ 8.10 (d, J=8.7Hz, 1 H), 7.89 (dd, J=8.7, 2.1 Hz, 1H), 7.82 (d, J=1.5Hz, 1 H), 6.50 (s, 1 H), 2.6-2.7 (m, 1 H), 2.30 (s, 3H), 1.54 (s, 9H), 1.15-1.25 (m, 2H), 0.9-1.05 (m, 2H).
  • 2
  • [ 2868-37-3 ]
  • [ 15910-91-5 ]
YieldReaction ConditionsOperation in experiment
1.35 g Example B4 A solution of methylcyclopropyl carboxylic acid (1.24 g, 12.39 mmol) and HOBt (2.466 g, 16.10 mmol) were in MeCN (31 mL) was treated portion-wise with EDC (3.09 g, 16.10 mmol), stirred at RT for 2 h, treated with NH4OH (?15M, 2.4 mL, -36 mmol) and stirred at RT overnight. The mixture was treated with 50% satd. brine, then solid NaHCO3 until saturated and extracted with EtOAc (3*). The combined organics were dried over Na2SO4 and concentrated to dryness to afford 1-methylcyclopropanecarboxamide (1.35 g, 110%) which was used without further purification. 1H NMR (400 MHz, DMSO-d6): delta 7.01 (br s, 1H), 6.81 (br s, 1H), 1.20 (s, 3H), 0.92-0.88 (m, 2H), 0.47-0.43 (m, 2H).
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