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[ CAS No. 6077-72-1 ] {[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+
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Chemical Structure| 6077-72-1
Chemical Structure| 6077-72-1
Structure of 6077-72-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6077-72-1 ]

CAS No. :6077-72-1 MDL No. :MFCD00009683
Formula : C5H10O Boiling Point : -
Linear Structure Formula :- InChI Key :SHEINYPABNPRPM-UHFFFAOYSA-N
M.W : 86.13 Pubchem ID :138655
Synonyms :

Calculated chemistry of [ 6077-72-1 ]

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 : 25.2
TPSA : 20.23 Ų

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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 0.63
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 0.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.76
Solubility : 14.9 mg/ml ; 0.173 mol/l
Class : Very soluble
Log S (Ali) : -0.72
Solubility : 16.3 mg/ml ; 0.189 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.36
Solubility : 37.6 mg/ml ; 0.437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 6077-72-1 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1987
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6077-72-1 ]

* 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 [ 6077-72-1 ]

[ 6077-72-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 20913-25-1 ]
  • [ 6077-72-1 ]
YieldReaction ConditionsOperation in experiment
With lithium aluminium tetrahydride In diethyl ether for 1h; Heating;
  • 3
  • [ 6077-72-1 ]
  • [ 114834-02-5 ]
  • [ 1372626-20-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2-methylcyclopropanemethanol With sodium hydride In tetrahydrofuran; mineral oil for 1h; Stage #2: 4-chloro-6-(imidazol-1-yl)pyrimidine In tetrahydrofuran; mineral oil at 20℃; for 24h; 2 To a mixture of 0.26 g of. 2-methylcyclopropylmethanol and 10 mL of tetrahydrofuran was added 0.12 g of 60 % sodium hydride (in oil), and the mixture was stirred for 1 hour. To the/reaction mixture was added 0.5 g of 4-chloro- 6-imidazolylpyrimidine , and the mixture was stirred for 1 day at room temperature. Water was poured into the reaction mixture, and the mixture was extracted with ethyl acetate. The organic layer was dried over magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel chromatography to obtain 0.34 g of Compound 3:
  • 4
  • [ 6077-72-1 ]
  • [ 3139-05-7 ]
  • 2,5-dimethyl-1-[(2-methylcyclopropyl)methoxy]-4-nitrobenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.64 g With azodicarboxylic acid bis(2-methoxyethyl) ester; triphenylphosphine; In toluene; at 0 - 80℃; for 4h; 2.55 g of Bis(2-methoxyethyl) azodicarboxylate was added to a mixture of 1.40 g of <strong>[3139-05-7]2,5-dimethyl-4-nitrophenol</strong>, 0.72 g of (2-methylcyclopropyl)methanol, 2.64 g of triphenylphosphine and 100 mL of toluene at 0 C., and the mixture was stirred at 80 C. for 4 hours. After cooling, a saturated aqueous sodium bicarbonate solution was added, and the mixture was extracted with ethyl acetate, and then the organic layer was washed with water and saturated salt water and dried over anhydrous magnesium sulfate. The resulting residue was subjected to silica gel column chromatography to obtain 1.64 g of 2,5-dimethyl-1-[(2-methylcyclopropyl)methoxy]-4-nitrobenzen e. (0196) 1H-NMR (CDCl3) delta: 7.93 (1H, s), 6.60 (1H, s), 3.89 (2H, d, J=6.8 Hz), 2.61 (3H, s), 2.24 (3H, s), 1.11 (3H, d, J=6.0 Hz), 1.03-0.94 (1H, m), 0.84-0.74 (1H, m), 0.57-0.51 (1H, m), 0.44-0.38 (1H, m).
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