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[ CAS No. 127-06-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
3d Animation Molecule Structure of 127-06-0
Chemical Structure| 127-06-0
Chemical Structure| 127-06-0
Structure of 127-06-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 127-06-0 ]

CAS No. :127-06-0 MDL No. :MFCD00002118
Formula : C3H7NO Boiling Point : -
Linear Structure Formula :CH3(CNOH)CH3 InChI Key :PXAJQJMDEXJWFB-UHFFFAOYSA-N
M.W : 73.09 Pubchem ID :67180
Synonyms :

Calculated chemistry of [ 127-06-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 20.95
TPSA : 32.59 Ų

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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 0.12
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : 0.09
Consensus Log Po/w : 0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.37
Solubility : 31.3 mg/ml ; 0.428 mol/l
Class : Very soluble
Log S (Ali) : -0.36
Solubility : 31.9 mg/ml ; 0.436 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.04
Solubility : 67.3 mg/ml ; 0.92 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 127-06-0 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P201-P202-P210-P240-P241-P261-P272-P280-P302+P352+P312-P305+P351+P338-P310-P308+P313-P333+P313-P363-P370+P378-P405-P501 UN#:1325
Hazard Statements:H228-H312-H317-H318-H351 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 127-06-0 ]

* 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.

  • Upstream synthesis route of [ 127-06-0 ]
  • Downstream synthetic route of [ 127-06-0 ]

[ 127-06-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 64113-84-4 ]
  • [ 127-06-0 ]
  • [ 89976-56-7 ]
YieldReaction ConditionsOperation in experiment
45.6%
Stage #1: With potassium <i>tert</i>-butylate In tetrahydrofuran at 20℃; for 0.333333 h;
Stage #2: Reflux
Stage #3: With hydrogenchloride In ethanol; water at 90℃; for 2 h;
Potassium tert-butylate (4.57 g, 40.8 mmol, 1.1 eq.) was suspended in THF (40 mL). Acetone oxime (2.97 g, 40.7 mmol, 1.1 eq.) was added and the mixture was stirred at rt for 20 min., followed by the addition of a solution of 2-fluoro-5-methylbenzonitrile (5.00 g, 37 mmol, 1.0 eq.) in THF (30 mL) dropwise. The mixture was stirred at rt for 3 h and then refluxed overnight. The dark brown solution was quenched with water (10 mL). The mixture was partitioned between saturated NaHC03 aqueous solution (50 mL) and EA (150 mL). The aqueous layer was extracted with EA (50 mL). The combined organic layers were dried over anhydrous Na2S04 and concentrated to afford brown oil. The crude oil was dissolved in EtOH (80 mL). H2O (53 mL) and cone. HC1 (27 mL) was added and the mixture was stirred at 90 °C for 2 h. Cooled to rt and the mixture was basified with NaOH aqueous solution to pH 10. The aqueous layer was extracted with EA (100 mL X3).The combined organic layers were dried over anhydrous Na2S04 and concentrated. The residue was purified via flash chromatography (PE/EA = 5/1, v/v) to afford 5-methylbenzo[d]isoxazol-3-amine as a white solid (2.5 g, 45.6percent).
Reference: [1] Patent: WO2015/103317, 2015, A1, . Location in patent: Page/Page column 169
[2] Patent: US2007/225282, 2007, A1, . Location in patent: Page/Page column 25
[3] Patent: US2011/112158, 2011, A1, . Location in patent: Page/Page column 10
  • 2
  • [ 1897-53-6 ]
  • [ 127-06-0 ]
  • [ 229623-53-4 ]
Reference: [1] Patent: US2007/225282, 2007, A1, . Location in patent: Page/Page column 27
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